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IFLAB-ZINC04517523

MMsINC code: MMs02057122

Type: Neutral
Formula: C11H10N2OS2
SMILES:   s1ccnc1NC(=O)c1cc(SC)ccc1
InChI:   InChI=1/C11H10N2OS2/c1-15-9-4-2-3-8(7-9)10(14)13-11-12-5-6-16-11/h2-7H,1H3,(H,12,13,14)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.346 g/mol  logS: -3.84764  SlogP: 3.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00400994  Sterimol/B1: 2.37497  Sterimol/B2: 2.37503  Sterimol/B3: 3.20128
  Sterimol/B4: 5.02075  Sterimol/L: 15.8354 
 
 Surface and Volume Properties
  Accessible surface: 449.252  Positive charged surface: 228.999  Negative charged surface: 220.253  Volume: 221.875
  Hydrophobic surface: 336.963  Hydrophilic surface: 112.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.