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ENAMINE-ZINC04997347

 MMsINC code: MMs01573844
Type: Neutral
Formula: C15H18N4OS2
SMILES:   s1c(nnc1SC(C(=O)NC1CC1)C)NCc1ccccc1
InChI:   InChI=1/C15H18N4OS2/c1-10(13(20)17-12-7-8-12)21-15-19-18-14(22-15)16-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,18)(H,17,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=46.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.468 g/mol  logS: -5.56275  SlogP: 3.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243284  Sterimol/B1: 2.379  Sterimol/B2: 2.72594  Sterimol/B3: 4.83311
  Sterimol/B4: 5.37445  Sterimol/L: 21.1432 
 
 Surface and Volume Properties
  Accessible surface: 619.187  Positive charged surface: 343.58  Negative charged surface: 275.606  Volume: 312.375
  Hydrophobic surface: 414.329  Hydrophilic surface: 204.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.