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ENAMINE-ZINC05017250

 MMsINC code: MMs01575117
Type: Neutral
Formula: C13H18N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(C(C)C)C)[nH]n1
InChI:   InChI=1/C13H18N4OS2/c1-8(2)9(3)14-11(18)7-20-13-15-12(16-17-13)10-5-4-6-19-10/h4-6,8-9H,7H2,1-3H3,(H,14,18)(H,15,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.446 g/mol  logS: -5.14526  SlogP: 2.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417512  Sterimol/B1: 3.62912  Sterimol/B2: 3.90282  Sterimol/B3: 4.32445
  Sterimol/B4: 5.85995  Sterimol/L: 17.5489 
 
 Surface and Volume Properties
  Accessible surface: 572.819  Positive charged surface: 327.644  Negative charged surface: 245.174  Volume: 288
  Hydrophobic surface: 358.817  Hydrophilic surface: 214.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.