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PUBCHEM-ZINC00402296

 MMsINC code: MMs02676174
Type: Neutral
Formula: C11H17NS
SMILES:   S=C(N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C11H17NS/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H2,12,13)/t7-,8+,9-,11-

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Potential Energy
Epot(MMFF94)=46.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.33 g/mol  logS: -4.32036  SlogP: 2.4889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440978  Sterimol/B1: 2.37547  Sterimol/B2: 3.91235  Sterimol/B3: 4.54834
  Sterimol/B4: 4.87341  Sterimol/L: 9.81898 
 
 Surface and Volume Properties
  Accessible surface: 363.114  Positive charged surface: 255.128  Negative charged surface: 107.986  Volume: 192.75
  Hydrophobic surface: 253.576  Hydrophilic surface: 109.538
 
 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: no related molecules available.