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CHEMDIV-ZINC05036339

 MMsINC code: MMs00982136
Type: Neutral
Formula: C24H21ClN2OS
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C24H21ClN2OS/c25-18-10-8-16(9-11-18)15-27-21-12-13-29-23(21)14-22(27)24(28)26-20-7-3-5-17-4-1-2-6-19(17)20/h1-2,4,6,8-14,20H,3,5,7,15H2,(H,26,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=71.5383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.964 g/mol  logS: -6.66134  SlogP: 6.57377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141404  Sterimol/B1: 2.39971  Sterimol/B2: 4.4996  Sterimol/B3: 6.84645
  Sterimol/B4: 8.15764  Sterimol/L: 15.7841 
 
 Surface and Volume Properties
  Accessible surface: 659.222  Positive charged surface: 324.808  Negative charged surface: 334.414  Volume: 391.625
  Hydrophobic surface: 633.225  Hydrophilic surface: 25.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.