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CHEMDIV-ZINC06798824

 MMsINC code: MMs01027189
Type: Neutral
Formula: C19H19ClN2O2S
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCOC)cc(cc3)C)cc1
InChI:   InChI=1/C19H19ClN2O2S/c1-12-3-8-15-16(11-12)22-17(19(23)21-9-10-24-2)18(15)25-14-6-4-13(20)5-7-14/h3-8,11,22H,9-10H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.892 g/mol  logS: -6.16994  SlogP: 4.65712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090271  Sterimol/B1: 2.2512  Sterimol/B2: 4.18201  Sterimol/B3: 4.82026
  Sterimol/B4: 11.9335  Sterimol/L: 15.0003 
 
 Surface and Volume Properties
  Accessible surface: 650.486  Positive charged surface: 379.473  Negative charged surface: 268.509  Volume: 346.125
  Hydrophobic surface: 591.205  Hydrophilic surface: 59.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.