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ENAMINE-ZINC03223795

 MMsINC code: MMs01314940
Type: Neutral
Formula: C31H30N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCCN1C(=O)C2C(C3c4c(C2c2c3cccc
2)cccc4)C1=O)=O
InChI:   InChI=1/C31H30N2O6S/c1-3-32(4-2)40(37,38)20-15-13-19(14-16-20)31(36)39-18-17-33-29(34)27-25-21-9-5-6-10-22(21)26(28(27)30(33)35)24-12-8-7-11-23(24)25/h5-16,25-28H,3-4,17-18H2,1-2H3/t25-,26+,27-,28-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.655 g/mol  logS: -6.10294  SlogP: 3.7661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101069  Sterimol/B1: 2.7593  Sterimol/B2: 4.01147  Sterimol/B3: 5.53697
  Sterimol/B4: 9.14932  Sterimol/L: 19.3054 
 
 Surface and Volume Properties
  Accessible surface: 780.445  Positive charged surface: 464.232  Negative charged surface: 316.214  Volume: 511
  Hydrophobic surface: 605.122  Hydrophilic surface: 175.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.