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NIH-ZINC06577495

 MMsINC code: MMs02541800
Type: Neutral
Formula: C25H27ClN4O3S
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)C2CCN(S(=O)(=O)c3c4ncccc4ccc3)CC2)cc1
InChI:   InChI=1/C25H27ClN4O3S/c26-21-6-8-22(9-7-21)28-15-17-29(18-16-28)25(31)20-10-13-30(14-11-20)34(32,33)23-5-1-3-19-4-2-12-27-24(19)23/h1-9,12,20H,10-11,13-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.035 g/mol  logS: -4.8673  SlogP: 3.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112064  Sterimol/B1: 3.52626  Sterimol/B2: 4.99231  Sterimol/B3: 5.86983
  Sterimol/B4: 6.21965  Sterimol/L: 19.2552 
 
 Surface and Volume Properties
  Accessible surface: 725.028  Positive charged surface: 423.59  Negative charged surface: 296.998  Volume: 447.625
  Hydrophobic surface: 629.155  Hydrophilic surface: 95.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.