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PUBCHEM-ZINC02074318

 MMsINC code: MMs02869706
Type: Neutral
Formula: C25H24ClN5OS
SMILES:   Clc1cc(-n2c(nnc2SC(C(=O)Nc2ccccc2)C)CNc2ccc(cc2)C)ccc1
InChI:   InChI=1/C25H24ClN5OS/c1-17-11-13-20(14-12-17)27-16-23-29-30-25(31(23)22-10-6-7-19(26)15-22)33-18(2)24(32)28-21-8-4-3-5-9-21/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)=131.941 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: 0.0514066  Sterimol/B1: 3.02226  Sterimol/B2: 3.42291  Sterimol/B3: 5.51563
  Sterimol/B4: 7.65884  Sterimol/L: 23.225 
 
 Surface and Volume Properties
  Accessible surface: 797.072  Positive charged surface: 412.43  Negative charged surface: 384.642  Volume: 447
  Hydrophobic surface: 668.505  Hydrophilic surface: 128.567
 
 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.