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ASINEX-ZINC00030517

 MMsINC code: MMs00060258
Type: Neutral
Formula: C8H12N2OS
SMILES:   s1ccnc1NC(=O)C(CC)C
InChI:   InChI=1/C8H12N2OS/c1-3-6(2)7(11)10-8-9-4-5-12-8/h4-6H,3H2,1-2H3,(H,9,10,11)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -1.98446  SlogP: 2.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450289  Sterimol/B1: 2.56919  Sterimol/B2: 3.01908  Sterimol/B3: 3.38741
  Sterimol/B4: 4.23264  Sterimol/L: 12.9443 
 
 Surface and Volume Properties
  Accessible surface: 382.727  Positive charged surface: 244.787  Negative charged surface: 137.94  Volume: 176
  Hydrophobic surface: 274.606  Hydrophilic surface: 108.121
 
 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.