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ASINEX-ZINC01806135

 MMsINC code: MMs00258052
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCCC2)c1C(=O)NCCOC
InChI:   InChI=1/C19H21ClN2O3S/c1-25-11-10-21-18(24)16-14-4-2-3-5-15(14)26-19(16)22-17(23)12-6-8-13(20)9-7-12/h6-9H,2-5,10-11H2,1H3,(H,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=77.4232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -5.43175  SlogP: 3.90874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075514  Sterimol/B1: 2.2779  Sterimol/B2: 2.47662  Sterimol/B3: 5.6883
  Sterimol/B4: 11.1536  Sterimol/L: 17.1634 
 
 Surface and Volume Properties
  Accessible surface: 659.574  Positive charged surface: 417.417  Negative charged surface: 242.157  Volume: 354.5
  Hydrophobic surface: 587.06  Hydrophilic surface: 72.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.