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IFLAB-ZINC04121109

 MMsINC code: MMs02019002
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S1C=C(N2C1=NC=C(C(=O)NC(C)c1ccccc1)C2=O)C
InChI:   InChI=1/C16H15N3O2S/c1-10-9-22-16-17-8-13(15(21)19(10)16)14(20)18-11(2)12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,18,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=49.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -3.78433  SlogP: 2.6495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597474  Sterimol/B1: 2.34363  Sterimol/B2: 3.3665  Sterimol/B3: 3.51477
  Sterimol/B4: 7.56196  Sterimol/L: 15.3492 
 
 Surface and Volume Properties
  Accessible surface: 534.036  Positive charged surface: 290.064  Negative charged surface: 243.973  Volume: 285
  Hydrophobic surface: 388.171  Hydrophilic surface: 145.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.