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OTAVA-ZINC01945056

 MMsINC code: MMs02572536
Type: Neutral
Formula: C16H14N2O3S
SMILES:   s1c2N=CN(Cc3ccc(cc3)C(O)=O)C(=O)c2cc1CC
InChI:   InChI=1/C16H14N2O3S/c1-2-12-7-13-14(22-12)17-9-18(15(13)19)8-10-3-5-11(6-4-10)16(20)21/h3-7,9H,2,8H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=36.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -4.19921  SlogP: 3.59087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899819  Sterimol/B1: 2.77735  Sterimol/B2: 3.39398  Sterimol/B3: 4.24461
  Sterimol/B4: 6.59254  Sterimol/L: 15.7159 
 
 Surface and Volume Properties
  Accessible surface: 533.934  Positive charged surface: 312.904  Negative charged surface: 221.031  Volume: 283
  Hydrophobic surface: 342.049  Hydrophilic surface: 191.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02572537
OTAVA-ZINC01945056