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CHEMDIV-ZINC06749468

 MMsINC code: MMs01012177
Type: Neutral
Formula: C17H15N5O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCc2cccnc2)cc1C
InChI:   InChI=1/C17H15N5O2S/c1-11-5-13-15(25-11)6-14-17(24)22(20-10-21(13)14)9-16(23)19-8-12-3-2-4-18-7-12/h2-7,10H,8-9H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=76.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.406 g/mol  logS: -3.01924  SlogP: 2.23622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269646  Sterimol/B1: 2.53081  Sterimol/B2: 3.25662  Sterimol/B3: 4.29861
  Sterimol/B4: 5.25156  Sterimol/L: 20.8997 
 
 Surface and Volume Properties
  Accessible surface: 605.225  Positive charged surface: 368.606  Negative charged surface: 236.619  Volume: 317.25
  Hydrophobic surface: 454.895  Hydrophilic surface: 150.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.