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ENAMINE-ZINC03190143

 MMsINC code: MMs01300851
Type: Neutral
Formula: C18H15N5OS
SMILES:   s1cccc1-c1nn(cc1C(=O)Nc1n[nH]c(c1)C)-c1ccccc1
InChI:   InChI=1/C18H15N5OS/c1-12-10-16(21-20-12)19-18(24)14-11-23(13-6-3-2-4-7-13)22-17(14)15-8-5-9-25-15/h2-11H,1H3,(H2,19,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.418 g/mol  logS: -4.5872  SlogP: 3.88462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00764697  Sterimol/B1: 2.51223  Sterimol/B2: 3.18951  Sterimol/B3: 4.18244
  Sterimol/B4: 8.36434  Sterimol/L: 17.4699 
 
 Surface and Volume Properties
  Accessible surface: 601.173  Positive charged surface: 305.336  Negative charged surface: 295.838  Volume: 320.5
  Hydrophobic surface: 462.312  Hydrophilic surface: 138.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.