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CHEMDIV-ZINC00205069

 MMsINC code: MMs00839368
Type: Neutral
Formula: C17H16N2O2S
SMILES:   S1CC(NC1c1cc2c3c(n(c2cc1)C)cccc3)C(O)=O
InChI:   InChI=1/C17H16N2O2S/c1-19-14-5-3-2-4-11(14)12-8-10(6-7-15(12)19)16-18-13(9-22-16)17(20)21/h2-8,13,16,18H,9H2,1H3,(H,20,21)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -4.17326  SlogP: 3.5744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292975  Sterimol/B1: 2.15675  Sterimol/B2: 3.05366  Sterimol/B3: 3.72309
  Sterimol/B4: 7.52498  Sterimol/L: 17.0728 
 
 Surface and Volume Properties
  Accessible surface: 539.712  Positive charged surface: 315.357  Negative charged surface: 212.959  Volume: 287.5
  Hydrophobic surface: 390.094  Hydrophilic surface: 149.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00839369
CHEMDIV-ZINC00205069