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CHEMBRIDGE-ZINC00341762

 MMsINC code: MMs00608683
Type: Neutral
Formula: C10H11N3S2
SMILES:   s1c(nnc1SC(C)c1ccccc1)N
InChI:   InChI=1/C10H11N3S2/c1-7(8-5-3-2-4-6-8)14-10-13-12-9(11)15-10/h2-7H,1H3,(H2,11,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.351 g/mol  logS: -4.76222  SlogP: 3.0691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660535  Sterimol/B1: 2.30018  Sterimol/B2: 3.12814  Sterimol/B3: 4.24555
  Sterimol/B4: 5.33949  Sterimol/L: 15.1381 
 
 Surface and Volume Properties
  Accessible surface: 443.268  Positive charged surface: 223.082  Negative charged surface: 220.186  Volume: 216
  Hydrophobic surface: 271.838  Hydrophilic surface: 171.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.