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IBS-ZINC02224781

 MMsINC code: MMs01808180
Type: Neutral
Formula: C18H14N2O3S2
SMILES:   s1cccc1C1=NC=2Sc3c(cccc3)C(=O)C=2C(=O)N1CCOC
InChI:   InChI=1/C18H14N2O3S2/c1-23-9-8-20-16(13-7-4-10-24-13)19-17-14(18(20)22)15(21)11-5-2-3-6-12(11)25-17/h2-7,10H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=94.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -5.31595  SlogP: 3.1835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0826396  Sterimol/B1: 2.18657  Sterimol/B2: 2.42223  Sterimol/B3: 6.17154
  Sterimol/B4: 6.42425  Sterimol/L: 16.0757 
 
 Surface and Volume Properties
  Accessible surface: 567.987  Positive charged surface: 328.982  Negative charged surface: 239.005  Volume: 320.375
  Hydrophobic surface: 451.055  Hydrophilic surface: 116.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.