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CHEMDIV-ZINC00135011

 MMsINC code: MMs00834339
Type: Neutral
Formula: C11H20N2S
SMILES:   S1C(CN=C1NC1CCCCC1)(C)C
InChI:   InChI=1/C11H20N2S/c1-11(2)8-12-10(14-11)13-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=9.87905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.361 g/mol  logS: -3.18012  SlogP: 2.7901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787791  Sterimol/B1: 2.73784  Sterimol/B2: 2.88561  Sterimol/B3: 4.16496
  Sterimol/B4: 4.91036  Sterimol/L: 13.2578 
 
 Surface and Volume Properties
  Accessible surface: 442.839  Positive charged surface: 333.167  Negative charged surface: 109.672  Volume: 222.75
  Hydrophobic surface: 343.26  Hydrophilic surface: 99.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00834340
CHEMDIV-ZINC00135011