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CHEMDIV-ZINC04971193

 MMsINC code: MMs00976085
Type: Neutral
Formula: C18H17N3OS
SMILES:   s1c2cc(n(c2cc1)C)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H17N3OS/c1-21-15-7-9-23-17(15)10-16(21)18(22)19-8-6-12-11-20-14-5-3-2-4-13(12)14/h2-5,7,9-11,20H,6,8H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=38.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -3.60966  SlogP: 4.05277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727787  Sterimol/B1: 1.969  Sterimol/B2: 4.66051  Sterimol/B3: 4.79703
  Sterimol/B4: 6.91149  Sterimol/L: 18.5002 
 
 Surface and Volume Properties
  Accessible surface: 580.805  Positive charged surface: 331.712  Negative charged surface: 245.085  Volume: 308.5
  Hydrophobic surface: 489.664  Hydrophilic surface: 91.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.