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CHEMDIV-ZINC04176423

 MMsINC code: MMs00930801
Type: Neutral
Formula: C24H21ClN4O2S
SMILES:   Clc1ccc(cc1)-c1c2c(sc(C(=O)N)c2N)nc(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C24H21ClN4O2S/c1-11-4-9-16(12(2)10-11)29-23(31)17-13(3)28-24-19(20(26)21(32-24)22(27)30)18(17)14-5-7-15(25)8-6-14/h4-10H,26H2,1-3H3,(H2,27,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.977 g/mol  logS: -8.59603  SlogP: 5.47536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087635  Sterimol/B1: 4.0464  Sterimol/B2: 4.98997  Sterimol/B3: 6.61299
  Sterimol/B4: 6.95902  Sterimol/L: 18.8375 
 
 Surface and Volume Properties
  Accessible surface: 696.427  Positive charged surface: 369.417  Negative charged surface: 321.762  Volume: 416.625
  Hydrophobic surface: 535.164  Hydrophilic surface: 161.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.