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PUBCHEM-ZINC00744947

 MMsINC code: MMs02736092
Type: Neutral
Formula: C20H21ClN2O3S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)Nc1ccc(cc1)C)C(OCC)=O
InChI:   InChI=1/C20H21ClN2O3S/c1-3-26-19(24)17-12-27-18(15-6-4-5-7-16(15)21)23(17)20(25)22-14-10-8-13(2)9-11-14/h4-11,17-18H,3,12H2,1-2H3,(H,22,25)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.918 g/mol  logS: -6.05514  SlogP: 4.95512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1229  Sterimol/B1: 3.1689  Sterimol/B2: 3.50026  Sterimol/B3: 5.45368
  Sterimol/B4: 9.97431  Sterimol/L: 14.8587 
 
 Surface and Volume Properties
  Accessible surface: 639.104  Positive charged surface: 370.538  Negative charged surface: 268.566  Volume: 367.75
  Hydrophobic surface: 547.382  Hydrophilic surface: 91.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.