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CHEMBRIDGE-ZINC00954390

 MMsINC code: MMs00648254
Type: Neutral
Formula: C21H23ClN2O3S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCCC2)c1C(=O)NCC1OCCC1
InChI:   InChI=1/C21H23ClN2O3S/c22-14-9-7-13(8-10-14)19(25)24-21-18(16-5-1-2-6-17(16)28-21)20(26)23-12-15-4-3-11-27-15/h7-10,15H,1-6,11-12H2,(H,23,26)(H,24,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -5.98413  SlogP: 4.44134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797984  Sterimol/B1: 2.43501  Sterimol/B2: 3.4688  Sterimol/B3: 4.51275
  Sterimol/B4: 12.1515  Sterimol/L: 17.3151 
 
 Surface and Volume Properties
  Accessible surface: 685.202  Positive charged surface: 422.686  Negative charged surface: 262.517  Volume: 381.125
  Hydrophobic surface: 612.349  Hydrophilic surface: 72.853
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.