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ASINEX-ZINC00888453

 MMsINC code: MMs00208889
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1cc(NC(=O)c2sc3nc(cc(c3c2N)C)C)c(OC)cc1
InChI:   InChI=1/C17H16ClN3O2S/c1-8-6-9(2)20-17-13(8)14(19)15(24-17)16(22)21-11-7-10(18)4-5-12(11)23-3/h4-7H,19H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -5.80744  SlogP: 4.40964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138068  Sterimol/B1: 2.42928  Sterimol/B2: 3.35228  Sterimol/B3: 3.52999
  Sterimol/B4: 7.50394  Sterimol/L: 16.7578 
 
 Surface and Volume Properties
  Accessible surface: 585.514  Positive charged surface: 326.626  Negative charged surface: 254.032  Volume: 315.75
  Hydrophobic surface: 497.432  Hydrophilic surface: 88.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.