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ENAMINE-ZINC05575464

 MMsINC code: MMs01624219
Type: Neutral
Formula: C12H16N2OS
SMILES:   s1ccnc1NC(=O)CC1C2CC(C1)CC2
InChI:   InChI=1/C12H16N2OS/c15-11(14-12-13-3-4-16-12)7-10-6-8-1-2-9(10)5-8/h3-4,8-10H,1-2,5-7H2,(H,13,14,15)/t8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.339 g/mol  logS: -4.15471  SlogP: 2.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843606  Sterimol/B1: 2.67974  Sterimol/B2: 3.56001  Sterimol/B3: 3.56977
  Sterimol/B4: 4.67501  Sterimol/L: 14.4736 
 
 Surface and Volume Properties
  Accessible surface: 447.374  Positive charged surface: 307.03  Negative charged surface: 140.345  Volume: 225
  Hydrophobic surface: 388.289  Hydrophilic surface: 59.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.