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CHEMDIV-ZINC06798823

 MMsINC code: MMs01027188
Type: Neutral
Formula: C21H21ClN2O2S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCC2OCCC2)cc(cc3)C)cc1
InChI:   InChI=1/C21H21ClN2O2S/c1-13-4-9-17-18(11-13)24-19(21(25)23-12-15-3-2-10-26-15)20(17)27-16-7-5-14(22)6-8-16/h4-9,11,15,24H,2-3,10,12H2,1H3,(H,23,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=66.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.93 g/mol  logS: -6.72232  SlogP: 5.18972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969656  Sterimol/B1: 2.22794  Sterimol/B2: 4.19257  Sterimol/B3: 5.00516
  Sterimol/B4: 11.4896  Sterimol/L: 16.4077 
 
 Surface and Volume Properties
  Accessible surface: 679.294  Positive charged surface: 387.246  Negative charged surface: 289.544  Volume: 367.75
  Hydrophobic surface: 616.202  Hydrophilic surface: 63.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.