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ANALYTICONDISCOVERY-ZINC08295812

 MMsINC code: MMs00039240
Type: Neutral
Formula: C12H18N2O3S
SMILES:   S1C2C3CC(O)C(OC3=O)C2N=C1NCC(C)C
InChI:   InChI=1/C12H18N2O3S/c1-5(2)4-13-12-14-8-9-7(15)3-6(10(8)18-12)11(16)17-9/h5-10,15H,3-4H2,1-2H3,(H,13,14)/t6-,7-,8+,9+,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -2.24687  SlogP: 0.3782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770752  Sterimol/B1: 2.79657  Sterimol/B2: 3.11371  Sterimol/B3: 4.28814
  Sterimol/B4: 4.96958  Sterimol/L: 14.0134 
 
 Surface and Volume Properties
  Accessible surface: 476.661  Positive charged surface: 321.495  Negative charged surface: 155.165  Volume: 245.375
  Hydrophobic surface: 268.167  Hydrophilic surface: 208.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.