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ENAMINE-ZINC03441433

 MMsINC code: MMs01444317
Type: Neutral
Formula: C19H21ClN2O2S
SMILES:   Clc1ccc(cc1)C(OCC(O)CNCc1sc2c(n1)cccc2)C
InChI:   InChI=1/C19H21ClN2O2S/c1-13(14-6-8-15(20)9-7-14)24-12-16(23)10-21-11-19-22-17-4-2-3-5-18(17)25-19/h2-9,13,16,21,23H,10-12H2,1H3/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=83.5011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.908 g/mol  logS: -4.41181  SlogP: 4.5399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467655  Sterimol/B1: 2.25743  Sterimol/B2: 2.3862  Sterimol/B3: 5.54296
  Sterimol/B4: 7.09371  Sterimol/L: 21.2412 
 
 Surface and Volume Properties
  Accessible surface: 683.196  Positive charged surface: 378.976  Negative charged surface: 304.22  Volume: 353.625
  Hydrophobic surface: 576.074  Hydrophilic surface: 107.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.