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ENAMINE-ZINC03885682

 MMsINC code: MMs01527445
Type: Neutral
Formula: C11H20N2S
SMILES:   S1C(CN=C1NC1CCCCC1C)C
InChI:   InChI=1/C11H20N2S/c1-8-5-3-4-6-10(8)13-11-12-7-9(2)14-11/h8-10H,3-7H2,1-2H3,(H,12,13)/t8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=9.27467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.361 g/mol  logS: -3.05468  SlogP: 2.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111052  Sterimol/B1: 2.12647  Sterimol/B2: 2.84881  Sterimol/B3: 4.12684
  Sterimol/B4: 6.75716  Sterimol/L: 12.7449 
 
 Surface and Volume Properties
  Accessible surface: 439.639  Positive charged surface: 323.948  Negative charged surface: 115.691  Volume: 223.125
  Hydrophobic surface: 347.064  Hydrophilic surface: 92.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.