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ASINEX-ZINC00879122

 MMsINC code: MMs00205047
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C20H23ClN2O4S/c1-15-4-10-19(11-5-15)28(25,26)23(17-8-6-16(21)7-9-17)14-20(24)22-13-18-3-2-12-27-18/h4-11,18H,2-3,12-14H2,1H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -5.1981  SlogP: 3.13892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781762  Sterimol/B1: 2.4911  Sterimol/B2: 3.26441  Sterimol/B3: 5.09881
  Sterimol/B4: 11.124  Sterimol/L: 18.2404 
 
 Surface and Volume Properties
  Accessible surface: 689.459  Positive charged surface: 407.271  Negative charged surface: 282.188  Volume: 380
  Hydrophobic surface: 598.058  Hydrophilic surface: 91.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.