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PUBCHEM-ZINC06245400

MMsINC code: MMs03635174

Type: Neutral
Formula: C25H24ClN5OS
SMILES:   Clc1ccc(-n2c(nnc2SC(C(=O)Nc2ccccc2)C)CNc2ccc(cc2)C)cc1
InChI:   InChI=1/C25H24ClN5OS/c1-17-8-12-20(13-9-17)27-16-23-29-30-25(31(23)22-14-10-19(26)11-15-22)33-18(2)24(32)28-21-6-4-3-5-7-21/h3-15,18,27H,16H2,1-2H3,(H,28,32)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=133.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.02 g/mol  logS: -8.25242  SlogP: 6.22692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050067  Sterimol/B1: 3.05385  Sterimol/B2: 3.43673  Sterimol/B3: 4.86512
  Sterimol/B4: 8.81936  Sterimol/L: 23.2251 
 
 Surface and Volume Properties
  Accessible surface: 797.367  Positive charged surface: 413.014  Negative charged surface: 384.353  Volume: 445.875
  Hydrophobic surface: 669.183  Hydrophilic surface: 128.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.