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ENAMINE-ZINC03344152

 MMsINC code: MMs01385045
Type: Neutral
Formula: C14H17N5O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CCN(CC2)C(=O)C)[nH]n1
InChI:   InChI=1/C14H17N5O2S2/c1-10(20)18-4-6-19(7-5-18)12(21)9-23-14-15-13(16-17-14)11-3-2-8-22-11/h2-3,8H,4-7,9H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=66.6379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.455 g/mol  logS: -4.20409  SlogP: 1.316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212246  Sterimol/B1: 2.75379  Sterimol/B2: 2.9397  Sterimol/B3: 3.12534
  Sterimol/B4: 8.13135  Sterimol/L: 17.1684 
 
 Surface and Volume Properties
  Accessible surface: 584.006  Positive charged surface: 348.267  Negative charged surface: 235.739  Volume: 308.25
  Hydrophobic surface: 398.786  Hydrophilic surface: 185.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.