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PUBCHEM-ZINC06483925

 MMsINC code: MMs03760217
Type: Neutral
Formula: C19H15ClN4O2S
SMILES:   Clc1ccc(cc1)C(=O)n1nc(c2c1N=C(SC2c1ccccc1O)N)C
InChI:   InChI=1/C19H15ClN4O2S/c1-10-15-16(13-4-2-3-5-14(13)25)27-19(21)22-17(15)24(23-10)18(26)11-6-8-12(20)9-7-11/h2-9,16,25H,1H3,(H2,21,22)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.874 g/mol  logS: -6.20812  SlogP: 4.11692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118504  Sterimol/B1: 2.09984  Sterimol/B2: 3.71869  Sterimol/B3: 5.49141
  Sterimol/B4: 8.52046  Sterimol/L: 17.4622 
 
 Surface and Volume Properties
  Accessible surface: 612.013  Positive charged surface: 304.806  Negative charged surface: 307.207  Volume: 342.625
  Hydrophobic surface: 423.955  Hydrophilic surface: 188.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.