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ASINEX-ZINC04853668

 MMsINC code: MMs00383093
Type: Neutral
Formula: C11H14N2OS
SMILES:   s1ccnc1NC(=O)C12CC(CC1)CC2
InChI:   InChI=1/C11H14N2OS/c14-9(13-10-12-5-6-15-10)11-3-1-8(7-11)2-4-11/h5-6,8H,1-4,7H2,(H,12,13,14)/t8-,11-

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Potential Energy
Epot(MMFF94)=46.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.312 g/mol  logS: -3.01259  SlogP: 2.6619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116539  Sterimol/B1: 2.72883  Sterimol/B2: 3.63215  Sterimol/B3: 3.66607
  Sterimol/B4: 4.61026  Sterimol/L: 13.3968 
 
 Surface and Volume Properties
  Accessible surface: 424.583  Positive charged surface: 274.942  Negative charged surface: 149.64  Volume: 210.125
  Hydrophobic surface: 371.009  Hydrophilic surface: 53.574
 
 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.