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OTAVA-ZINC05372380

 MMsINC code: MMs02593318
Type: Neutral
Formula: C13H17N3OS
SMILES:   S\1\C(=C/c2n(ccc2)C)\C(=O)N(CC)/C/1=N/CC
InChI:   InChI=1/C13H17N3OS/c1-4-14-13-16(5-2)12(17)11(18-13)9-10-7-6-8-15(10)3/h6-9H,4-5H2,1-3H3/b11-9+,14-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -2.22401  SlogP: 2.6964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110187  Sterimol/B1: 3.31803  Sterimol/B2: 3.50031  Sterimol/B3: 4.27471
  Sterimol/B4: 6.1862  Sterimol/L: 14.5608 
 
 Surface and Volume Properties
  Accessible surface: 489.53  Positive charged surface: 328.774  Negative charged surface: 160.757  Volume: 258.375
  Hydrophobic surface: 370.836  Hydrophilic surface: 118.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.