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NCID-ZINC04683925

MMsINC code: MMs02393281

Type: Neutral
Formula: C9H8N2OS
SMILES:   S1C(C)C(=O)N=C1c1ccncc1
InChI:   InChI=1/C9H8N2OS/c1-6-8(12)11-9(13-6)7-2-4-10-5-3-7/h2-6H,1H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -2.43762  SlogP: 1.4901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382447  Sterimol/B1: 2.43916  Sterimol/B2: 3.18668  Sterimol/B3: 3.58961
  Sterimol/B4: 4.49665  Sterimol/L: 11.9158 
 
 Surface and Volume Properties
  Accessible surface: 376.682  Positive charged surface: 230.848  Negative charged surface: 145.834  Volume: 174.625
  Hydrophobic surface: 238.708  Hydrophilic surface: 137.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.