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CHEMBRIDGE-ZINC00449876

 MMsINC code: MMs00618372
Type: Neutral
Formula: C12H18N2OS
SMILES:   s1cc(nc1NC(=O)CCC1CCCC1)C
InChI:   InChI=1/C12H18N2OS/c1-9-8-16-12(13-9)14-11(15)7-6-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.355 g/mol  logS: -4.05492  SlogP: 3.36042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034641  Sterimol/B1: 3.00235  Sterimol/B2: 3.01887  Sterimol/B3: 3.20604
  Sterimol/B4: 4.34068  Sterimol/L: 16.465 
 
 Surface and Volume Properties
  Accessible surface: 487.564  Positive charged surface: 335.005  Negative charged surface: 152.559  Volume: 236.25
  Hydrophobic surface: 413.092  Hydrophilic surface: 74.472
 
 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.