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CHEMDIV-ZINC03650588

 MMsINC code: MMs00914024
Type: Neutral
Formula: C23H28N4O4S2
SMILES:   s1c2N=CN(CC(=O)N(Cc3ccccc3)C)C(=O)c2c(S(=O)(=O)N2CCC(CC2)C)c
1C
InChI:   InChI=1/C23H28N4O4S2/c1-16-9-11-27(12-10-16)33(30,31)21-17(2)32-22-20(21)23(29)26(15-24-22)14-19(28)25(3)13-18-7-5-4-6-8-18/h4-8,15-16H,9-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.633 g/mol  logS: -5.27755  SlogP: 3.51772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185485  Sterimol/B1: 2.49469  Sterimol/B2: 3.9955  Sterimol/B3: 6.80546
  Sterimol/B4: 7.58197  Sterimol/L: 16.4888 
 
 Surface and Volume Properties
  Accessible surface: 719.404  Positive charged surface: 467.092  Negative charged surface: 252.312  Volume: 443.375
  Hydrophobic surface: 579.51  Hydrophilic surface: 139.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.