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ASINEX-ZINC01368054

 MMsINC code: MMs00249775
Type: Neutral
Formula: C17H21N3O2S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)N1CCCC1)NC2=O)C
InChI:   InChI=1/C17H21N3O2S2/c1-10-4-5-11-12(8-10)24-16-14(11)15(22)18-17(19-16)23-9-13(21)20-6-2-3-7-20/h10H,2-9H2,1H3,(H,18,19,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=21.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.506 g/mol  logS: -5.42729  SlogP: 2.95934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156037  Sterimol/B1: 2.66017  Sterimol/B2: 2.89238  Sterimol/B3: 3.05002
  Sterimol/B4: 7.00472  Sterimol/L: 19.0978 
 
 Surface and Volume Properties
  Accessible surface: 608.349  Positive charged surface: 415.812  Negative charged surface: 192.537  Volume: 332.125
  Hydrophobic surface: 440.931  Hydrophilic surface: 167.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.