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PUBCHEM-ZINC06149652

 MMsINC code: MMs03565909
Type: Neutral
Formula: C23H32N4O4S
SMILES:   S(CCCCCC)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(cc1)CC
InChI:   InChI=1/C23H32N4O4S/c1-4-6-7-8-13-32-23-24-20-19(21(29)25-22(30)26(20)3)27(23)14-17(28)15-31-18-11-9-16(5-2)10-12-18/h9-12,17,28H,4-8,13-15H2,1-3H3,(H,25,29,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.599 g/mol  logS: -7.12342  SlogP: 4.12377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282723  Sterimol/B1: 2.15329  Sterimol/B2: 3.52448  Sterimol/B3: 4.0495
  Sterimol/B4: 13.0792  Sterimol/L: 23.2884 
 
 Surface and Volume Properties
  Accessible surface: 806.799  Positive charged surface: 577.939  Negative charged surface: 228.86  Volume: 443.625
  Hydrophobic surface: 574.528  Hydrophilic surface: 232.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.