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ASINEX-ZINC00877192

 MMsINC code: MMs00204238
Type: Neutral
Formula: C21H23ClN2O3S
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)NC2C3CC(C2)CC3)cc1
InChI:   InChI=1/C21H23ClN2O3S/c22-17-8-10-18(11-9-17)24(28(26,27)19-4-2-1-3-5-19)14-21(25)23-20-13-15-6-7-16(20)12-15/h1-5,8-11,15-16,20H,6-7,12-14H2,(H,23,25)/t15-,16+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -5.60003  SlogP: 3.8401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832713  Sterimol/B1: 2.93023  Sterimol/B2: 3.35037  Sterimol/B3: 4.63062
  Sterimol/B4: 11.021  Sterimol/L: 16.8588 
 
 Surface and Volume Properties
  Accessible surface: 665.835  Positive charged surface: 372.218  Negative charged surface: 293.617  Volume: 379.25
  Hydrophobic surface: 592.364  Hydrophilic surface: 73.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.