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ENAMINE-ZINC03457257

 MMsINC code: MMs01454803
Type: Neutral
Formula: C21H31N3O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)N1CC(OC(C1)C)C)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C21H31N3O6S/c1-15-13-23(14-16(2)30-15)21(25)17(3)22-6-8-24(9-7-22)31(26,27)18-4-5-19-20(12-18)29-11-10-28-19/h4-5,12,15-17H,6-11,13-14H2,1-3H3/t15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.56 g/mol  logS: -2.93446  SlogP: 0.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994538  Sterimol/B1: 3.12492  Sterimol/B2: 5.18178  Sterimol/B3: 5.60293
  Sterimol/B4: 5.66655  Sterimol/L: 18.967 
 
 Surface and Volume Properties
  Accessible surface: 690.182  Positive charged surface: 499.228  Negative charged surface: 190.954  Volume: 409.875
  Hydrophobic surface: 520.024  Hydrophilic surface: 170.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01454804
ENAMINE-ZINC03457257