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IBS-ZINC02356952

 MMsINC code: MMs01842070
Type: Neutral
Formula: C20H19ClN4O5S
SMILES:   Clc1cc(-c2[nH]nc(c2)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(O)cc
1
InChI:   InChI=1/C20H19ClN4O5S/c21-13-1-6-19(26)16(11-13)17-12-18(24-23-17)20(27)22-14-2-4-15(5-3-14)31(28,29)25-7-9-30-10-8-25/h1-6,11-12,26H,7-10H2,(H,22,27)(H,23,24)

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Potential Energy
Epot(MMFF94)=103.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.914 g/mol  logS: -4.91639  SlogP: 2.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222752  Sterimol/B1: 3.44228  Sterimol/B2: 3.92564  Sterimol/B3: 4.86534
  Sterimol/B4: 5.15717  Sterimol/L: 21.7416 
 
 Surface and Volume Properties
  Accessible surface: 707.986  Positive charged surface: 394.654  Negative charged surface: 313.332  Volume: 385.75
  Hydrophobic surface: 504.357  Hydrophilic surface: 203.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.