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ENAMINE-ZINC03249225

 MMsINC code: MMs01329627
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(C=1C(=O)NC(=O)N(CCCC)C=1N)c1ccc(cc1)C
InChI:   InChI=1/C15H19N3O2S/c1-3-4-9-18-13(16)12(14(19)17-15(18)20)21-11-7-5-10(2)6-8-11/h5-8H,3-4,9,16H2,1-2H3,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=29.2821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -4.75259  SlogP: 2.56682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606034  Sterimol/B1: 3.23056  Sterimol/B2: 3.6166  Sterimol/B3: 3.99108
  Sterimol/B4: 5.2151  Sterimol/L: 17.6493 
 
 Surface and Volume Properties
  Accessible surface: 544.677  Positive charged surface: 332.761  Negative charged surface: 211.916  Volume: 290.375
  Hydrophobic surface: 352.57  Hydrophilic surface: 192.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.