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CHEMBRIDGE-ZINC00172979

 MMsINC code: MMs00592931
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c2CCCc2c2c1N=C1N(CCCCC1)C2=O
InChI:   InChI=1/C14H16N2OS/c17-14-12-9-5-4-6-10(9)18-13(12)15-11-7-2-1-3-8-16(11)14/h1-8H2

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Potential Energy
Epot(MMFF94)=49.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -3.26013  SlogP: 3.29654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549921  Sterimol/B1: 2.36982  Sterimol/B2: 3.50779  Sterimol/B3: 3.58869
  Sterimol/B4: 5.12103  Sterimol/L: 13.4599 
 
 Surface and Volume Properties
  Accessible surface: 459.338  Positive charged surface: 316.606  Negative charged surface: 142.732  Volume: 243.625
  Hydrophobic surface: 413.439  Hydrophilic surface: 45.899
 
 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.