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ASINEX-ZINC04132950

 MMsINC code: MMs00308842
Type: Neutral
Formula: C17H23N3O2S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCO)NCC
InChI:   InChI=1/C17H23N3O2S/c1-4-18-17(23)20(5-6-21)10-14-9-13-7-11(2)12(3)8-15(13)19-16(14)22/h7-9,21H,4-6,10H2,1-3H3,(H,18,23)(H,19,22)

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Potential Energy
Epot(MMFF94)=79.8186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -4.65867  SlogP: 1.82764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833086  Sterimol/B1: 2.39409  Sterimol/B2: 2.52673  Sterimol/B3: 5.79327
  Sterimol/B4: 7.0521  Sterimol/L: 16.2561 
 
 Surface and Volume Properties
  Accessible surface: 589.163  Positive charged surface: 406.436  Negative charged surface: 182.727  Volume: 324.875
  Hydrophobic surface: 419.736  Hydrophilic surface: 169.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.