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CHEMDIV-ZINC03408911

 MMsINC code: MMs00910590
Type: Neutral
Formula: C17H16N4O2S
SMILES:   s1ccnc1NC(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1
InChI:   InChI=1/C17H16N4O2S/c22-15(20-17-18-7-9-24-17)11-5-6-12-13(10-11)19-14-4-2-1-3-8-21(14)16(12)23/h5-7,9-10H,1-4,8H2,(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -4.16289  SlogP: 3.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214175  Sterimol/B1: 2.95687  Sterimol/B2: 3.05558  Sterimol/B3: 3.1299
  Sterimol/B4: 5.67246  Sterimol/L: 18.1422 
 
 Surface and Volume Properties
  Accessible surface: 549.109  Positive charged surface: 342.345  Negative charged surface: 206.764  Volume: 302.25
  Hydrophobic surface: 436.574  Hydrophilic surface: 112.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.