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CHEMDIV-ZINC06793171

 MMsINC code: MMs01024342
Type: Neutral
Formula: C17H16ClN3O5S
SMILES:   Clc1cc2NC(=O)COc2cc1S(=O)(=O)CCC(=O)NCc1cccnc1
InChI:   InChI=1/C17H16ClN3O5S/c18-12-6-13-14(26-10-17(23)21-13)7-15(12)27(24,25)5-3-16(22)20-9-11-2-1-4-19-8-11/h1-2,4,6-8H,3,5,9-10H2,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=57.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.85 g/mol  logS: -3.22542  SlogP: 1.8125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031993  Sterimol/B1: 2.51848  Sterimol/B2: 3.04524  Sterimol/B3: 4.91662
  Sterimol/B4: 5.75988  Sterimol/L: 21.3648 
 
 Surface and Volume Properties
  Accessible surface: 636.725  Positive charged surface: 372.133  Negative charged surface: 264.593  Volume: 338.375
  Hydrophobic surface: 428.569  Hydrophilic surface: 208.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.