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NANOSIN-ZINC01508473

 MMsINC code: MMs02195837
Type: Neutral
Formula: C17H13N3O2S2
SMILES:   s1c2c(nc1SCC(=O)NC1c3c(NC1=O)cccc3)cccc2
InChI:   InChI=1/C17H13N3O2S2/c21-14(9-23-17-19-12-7-3-4-8-13(12)24-17)20-15-10-5-1-2-6-11(10)18-16(15)22/h1-8,15H,9H2,(H,18,22)(H,20,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=71.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.442 g/mol  logS: -5.98453  SlogP: 3.2935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341174  Sterimol/B1: 2.36818  Sterimol/B2: 2.5012  Sterimol/B3: 4.23848
  Sterimol/B4: 6.77414  Sterimol/L: 19.0371 
 
 Surface and Volume Properties
  Accessible surface: 592.204  Positive charged surface: 300.798  Negative charged surface: 291.406  Volume: 309.25
  Hydrophobic surface: 405.999  Hydrophilic surface: 186.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.