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NCID-ZINC01670807

 MMsINC code: MMs02306831
Type: Neutral
Formula: C10H16N2S
SMILES:   S(CCCC)c1nc(cc(n1)C)C
InChI:   InChI=1/C10H16N2S/c1-4-5-6-13-10-11-8(2)7-9(3)12-10/h7H,4-6H2,1-3H3

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Potential Energy
Epot(MMFF94)=5.84749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.318 g/mol  logS: -3.58186  SlogP: 2.98564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024742  Sterimol/B1: 2.37559  Sterimol/B2: 2.51225  Sterimol/B3: 3.99753
  Sterimol/B4: 4.78586  Sterimol/L: 14.5482 
 
 Surface and Volume Properties
  Accessible surface: 453.734  Positive charged surface: 307.323  Negative charged surface: 146.411  Volume: 206.75
  Hydrophobic surface: 366.658  Hydrophilic surface: 87.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.