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IBS-ZINC02223118

 MMsINC code: MMs01807674
Type: Neutral
Formula: C14H16ClN3O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(OC(C)C)=O)n1C
InChI:   InChI=1/C14H16ClN3O2S/c1-9(2)20-12(19)8-21-14-17-16-13(18(14)3)10-5-4-6-11(15)7-10/h4-7,9H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.82 g/mol  logS: -5.98307  SlogP: 3.5384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0197348  Sterimol/B1: 2.43552  Sterimol/B2: 4.02477  Sterimol/B3: 4.04432
  Sterimol/B4: 5.08371  Sterimol/L: 18.8376 
 
 Surface and Volume Properties
  Accessible surface: 575.455  Positive charged surface: 316.454  Negative charged surface: 259.001  Volume: 291.125
  Hydrophobic surface: 429.399  Hydrophilic surface: 146.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.