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ASINEX-ZINC04411758

 MMsINC code: MMs00333660
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(=O)(=O)(Nc1n(ncc1)-c1ccccc1)c1ccc(NC(=O)C2CC2)cc1
InChI:   InChI=1/C19H18N4O3S/c24-19(14-6-7-14)21-15-8-10-17(11-9-15)27(25,26)22-18-12-13-20-23(18)16-4-2-1-3-5-16/h1-5,8-14,22H,6-7H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -4.02284  SlogP: 3.0216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121985  Sterimol/B1: 2.92636  Sterimol/B2: 3.67622  Sterimol/B3: 6.10785
  Sterimol/B4: 8.09664  Sterimol/L: 16.6497 
 
 Surface and Volume Properties
  Accessible surface: 630.349  Positive charged surface: 338.206  Negative charged surface: 292.143  Volume: 341.375
  Hydrophobic surface: 463.217  Hydrophilic surface: 167.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.