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CHEMDIV-ZINC06798814

 MMsINC code: MMs01027178
Type: Neutral
Formula: C24H21ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2ccc(cc2)C)cc(cc3)C)cc1
InChI:   InChI=1/C24H21ClN2OS/c1-15-3-6-17(7-4-15)14-26-24(28)22-23(29-19-10-8-18(25)9-11-19)20-12-5-16(2)13-21(20)27-22/h3-13,27H,14H2,1-2H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=66.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.964 g/mol  logS: -8.26912  SlogP: 6.78574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883783  Sterimol/B1: 4.08381  Sterimol/B2: 5.15293  Sterimol/B3: 6.13087
  Sterimol/B4: 8.00636  Sterimol/L: 17.0053 
 
 Surface and Volume Properties
  Accessible surface: 719.854  Positive charged surface: 364.618  Negative charged surface: 352.171  Volume: 398.875
  Hydrophobic surface: 663.356  Hydrophilic surface: 56.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.