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CHEMBRIDGE-ZINC04320264

 MMsINC code: MMs00768236
Type: Neutral
Formula: C16H14N4O2S2
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)CSC=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C16H14N4O2S2/c1-10-8-13(21)19-16(18-10)24-9-11-2-4-12(5-3-11)14(22)20-15-17-6-7-23-15/h2-8H,9H2,1H3,(H,17,20,22)(H,18,19,21)

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Potential Energy
Epot(MMFF94)=30.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.446 g/mol  logS: -5.22986  SlogP: 3.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410736  Sterimol/B1: 2.15101  Sterimol/B2: 2.86877  Sterimol/B3: 4.54606
  Sterimol/B4: 6.39982  Sterimol/L: 20.2857 
 
 Surface and Volume Properties
  Accessible surface: 605.314  Positive charged surface: 333.786  Negative charged surface: 271.528  Volume: 311.625
  Hydrophobic surface: 407.15  Hydrophilic surface: 198.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.