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IBS-ZINC05339445

 MMsINC code: MMs01939805
Type: Neutral
Formula: C14H14ClN3O4S
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)NC2CCS(=O)(=O)C2)c(O)cc1
InChI:   InChI=1/C14H14ClN3O4S/c15-8-1-2-13(19)10(5-8)11-6-12(18-17-11)14(20)16-9-3-4-23(21,22)7-9/h1-2,5-6,9,19H,3-4,7H2,(H,16,20)(H,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=44.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.802 g/mol  logS: -3.34927  SlogP: 1.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284728  Sterimol/B1: 3.43028  Sterimol/B2: 3.72865  Sterimol/B3: 4.6158
  Sterimol/B4: 4.68881  Sterimol/L: 17.502 
 
 Surface and Volume Properties
  Accessible surface: 565.107  Positive charged surface: 277.629  Negative charged surface: 287.478  Volume: 288.5
  Hydrophobic surface: 350.132  Hydrophilic surface: 214.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.