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PEAKDALE-ZINC01500761

 MMsINC code: MMs02612068
Type: Neutral
Formula: C25H28N4O3S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCCC2)-c2ccccc2)CC1)c1cc(OC)ccc1
InChI:   InChI=1/C25H28N4O3S/c1-32-20-11-8-12-21(17-20)33(30,31)29-16-13-23-22(18-29)25(28-14-6-3-7-15-28)27-24(26-23)19-9-4-2-5-10-19/h2,4-5,8-12,17H,3,6-7,13-16,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.59 g/mol  logS: -6.03485  SlogP: 4.15587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539987  Sterimol/B1: 2.49586  Sterimol/B2: 4.72925  Sterimol/B3: 5.66955
  Sterimol/B4: 8.46734  Sterimol/L: 20.252 
 
 Surface and Volume Properties
  Accessible surface: 741.19  Positive charged surface: 496.192  Negative charged surface: 239.895  Volume: 437
  Hydrophobic surface: 652.153  Hydrophilic surface: 89.037
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.