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MAYBRIDGE-ZINC00174106

 MMsINC code: MMs02147357
Type: Neutral
Formula: C14H14ClN3O3S
SMILES:   Clc1ccc(cc1)CC1=NNC(SCC(OCC)=O)=NC1=O
InChI:   InChI=1/C14H14ClN3O3S/c1-2-21-12(19)8-22-14-16-13(20)11(17-18-14)7-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.803 g/mol  logS: -5.27895  SlogP: 2.02057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0325611  Sterimol/B1: 3.61817  Sterimol/B2: 3.61911  Sterimol/B3: 3.9443
  Sterimol/B4: 4.64991  Sterimol/L: 20.4181 
 
 Surface and Volume Properties
  Accessible surface: 590.871  Positive charged surface: 325.56  Negative charged surface: 265.311  Volume: 293.5
  Hydrophobic surface: 386.464  Hydrophilic surface: 204.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.