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NCID-ZINC01673565

 MMsINC code: MMs02309416
Type: Neutral
Formula: C8H16N2S
SMILES:   S=C(NCCCC)NCC=C
InChI:   InChI=1/C8H16N2S/c1-3-5-7-10-8(11)9-6-4-2/h4H,2-3,5-7H2,1H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=-2.30239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.296 g/mol  logS: -2.3614  SlogP: 1.4366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0319326  Sterimol/B1: 2.18876  Sterimol/B2: 2.68995  Sterimol/B3: 2.77213
  Sterimol/B4: 5.09081  Sterimol/L: 15.3331 
 
 Surface and Volume Properties
  Accessible surface: 422.979  Positive charged surface: 282.972  Negative charged surface: 140.007  Volume: 186.5
  Hydrophobic surface: 244.253  Hydrophilic surface: 178.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.