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ENAMINE-ZINC02634640

 MMsINC code: MMs01264684
Type: Neutral
Formula: C21H19ClN2O3S2
SMILES:   Clc1ccccc1CNC(=O)C1N(S(=O)(=O)c2sccc2)Cc2c(C1)cccc2
InChI:   InChI=1/C21H19ClN2O3S2/c22-18-9-4-3-7-16(18)13-23-21(25)19-12-15-6-1-2-8-17(15)14-24(19)29(26,27)20-10-5-11-28-20/h1-11,19H,12-14H2,(H,23,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=105.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.979 g/mol  logS: -5.88998  SlogP: 4.36627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818245  Sterimol/B1: 3.18531  Sterimol/B2: 4.25539  Sterimol/B3: 4.75168
  Sterimol/B4: 7.79514  Sterimol/L: 16.8397 
 
 Surface and Volume Properties
  Accessible surface: 616.023  Positive charged surface: 309.306  Negative charged surface: 306.717  Volume: 384.375
  Hydrophobic surface: 541.151  Hydrophilic surface: 74.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.