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CHEMDIV-ZINC00426995

 MMsINC code: MMs00851953
Type: Neutral
Formula: C15H16N4O2S2
SMILES:   S1C2=NC(=O)CCCN2N=C1SCC(=O)NCc1ccccc1
InChI:   InChI=1/C15H16N4O2S2/c20-12-7-4-8-19-14(17-12)23-15(18-19)22-10-13(21)16-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,21)

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Potential Energy
Epot(MMFF94)=57.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.451 g/mol  logS: -4.55501  SlogP: 2.2986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339576  Sterimol/B1: 2.33684  Sterimol/B2: 3.60815  Sterimol/B3: 3.70975
  Sterimol/B4: 6.91677  Sterimol/L: 18.8305 
 
 Surface and Volume Properties
  Accessible surface: 604.595  Positive charged surface: 337.63  Negative charged surface: 266.965  Volume: 307.5
  Hydrophobic surface: 373.251  Hydrophilic surface: 231.344
 
 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.