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ENAMINE-ZINC06608136

 MMsINC code: MMs01685616
Type: Neutral
Formula: C15H14N4O2S3
SMILES:   s1c(ccc1CNC(=O)C)C(=O)CSc1[nH]nc(n1)-c1sccc1
InChI:   InChI=1/C15H14N4O2S3/c1-9(20)16-7-10-4-5-12(24-10)11(21)8-23-15-17-14(18-19-15)13-3-2-6-22-13/h2-6H,7-8H2,1H3,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=44.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.501 g/mol  logS: -6.12706  SlogP: 3.4722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310415  Sterimol/B1: 2.09515  Sterimol/B2: 3.46813  Sterimol/B3: 4.50809
  Sterimol/B4: 8.55998  Sterimol/L: 17.1195 
 
 Surface and Volume Properties
  Accessible surface: 641.795  Positive charged surface: 322.813  Negative charged surface: 318.982  Volume: 321.5
  Hydrophobic surface: 425.075  Hydrophilic surface: 216.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.