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ENAMINE-ZINC03569276

 MMsINC code: MMs01513038
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nncn1C)C)-c1ccc(cc1)CC
InChI:   InChI=1/C17H19N5OS2/c1-4-12-5-7-13(8-6-12)14-9-24-16(19-14)20-15(23)11(2)25-17-21-18-10-22(17)3/h5-11H,4H2,1-3H3,(H,19,20,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -6.67986  SlogP: 3.97947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272341  Sterimol/B1: 2.43773  Sterimol/B2: 3.20528  Sterimol/B3: 5.26121
  Sterimol/B4: 5.45139  Sterimol/L: 21.4113 
 
 Surface and Volume Properties
  Accessible surface: 644.867  Positive charged surface: 393.517  Negative charged surface: 251.35  Volume: 344
  Hydrophobic surface: 474.139  Hydrophilic surface: 170.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.