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ASINEX-ZINC01328211

 MMsINC code: MMs00236110
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S1CC(CC1=O)C(=O)N(C(C(=O)NC1CCCC1)c1ccncc1)c1ccccc1
InChI:   InChI=1/C23H25N3O3S/c27-20-14-17(15-30-20)23(29)26(19-8-2-1-3-9-19)21(16-10-12-24-13-11-16)22(28)25-18-6-4-5-7-18/h1-3,8-13,17-18,21H,4-7,14-15H2,(H,25,28)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.28566  SlogP: 3.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181427  Sterimol/B1: 2.38296  Sterimol/B2: 3.00731  Sterimol/B3: 6.29557
  Sterimol/B4: 10.3903  Sterimol/L: 16.7885 
 
 Surface and Volume Properties
  Accessible surface: 660.203  Positive charged surface: 436.246  Negative charged surface: 223.957  Volume: 403.75
  Hydrophobic surface: 511.595  Hydrophilic surface: 148.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.