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IBS-ZINC00495234

 MMsINC code: MMs01739665
Type: Neutral
Formula: C14H24N2S
SMILES:   S=C1NC2(C3C(N1C)CCCC3)CCCCC2
InChI:   InChI=1/C14H24N2S/c1-16-12-8-4-3-7-11(12)14(15-13(16)17)9-5-2-6-10-14/h11-12H,2-10H2,1H3,(H,15,17)/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.426 g/mol  logS: -3.9176  SlogP: 3.068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205017  Sterimol/B1: 2.8149  Sterimol/B2: 4.04061  Sterimol/B3: 4.30952
  Sterimol/B4: 6.31358  Sterimol/L: 12.063 
 
 Surface and Volume Properties
  Accessible surface: 445.963  Positive charged surface: 322.585  Negative charged surface: 123.378  Volume: 257.25
  Hydrophobic surface: 377.899  Hydrophilic surface: 68.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.