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PUBCHEM-ZINC06491457

 MMsINC code: MMs03765083
Type: Neutral
Formula: C15H15N3O2S
SMILES:   s1c(cnc1NNC(=O)C)C(=O)\C=C\c1ccccc1C
InChI:   InChI=1/C15H15N3O2S/c1-10-5-3-4-6-12(10)7-8-13(20)14-9-16-15(21-14)18-17-11(2)19/h3-9H,1-2H3,(H,16,18)(H,17,19)/b8-7+

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Potential Energy
Epot(MMFF94)=69.9438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -3.96846  SlogP: 2.81062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00347903  Sterimol/B1: 2.37746  Sterimol/B2: 2.51188  Sterimol/B3: 2.84939
  Sterimol/B4: 6.68184  Sterimol/L: 18.7805 
 
 Surface and Volume Properties
  Accessible surface: 561.99  Positive charged surface: 300.88  Negative charged surface: 261.11  Volume: 280.375
  Hydrophobic surface: 421.128  Hydrophilic surface: 140.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.