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PUBCHEM-ZINC06245376

 MMsINC code: MMs03635160
Type: Neutral
Formula: C25H24ClN5OS
SMILES:   Clc1ccc(-n2c(nnc2SCC(=O)NCc2ccccc2)CNc2ccc(cc2)C)cc1
InChI:   InChI=1/C25H24ClN5OS/c1-18-7-11-21(12-8-18)27-16-23-29-30-25(31(23)22-13-9-20(26)10-14-22)33-17-24(32)28-15-19-5-3-2-4-6-19/h2-14,27H,15-17H2,1H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.02 g/mol  logS: -7.86925  SlogP: 5.78252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400412  Sterimol/B1: 2.28443  Sterimol/B2: 3.70699  Sterimol/B3: 3.92091
  Sterimol/B4: 9.75498  Sterimol/L: 23.6708 
 
 Surface and Volume Properties
  Accessible surface: 818.93  Positive charged surface: 434.838  Negative charged surface: 384.092  Volume: 447.375
  Hydrophobic surface: 679.639  Hydrophilic surface: 139.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.