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CHEMDIV-ZINC04885232

 MMsINC code: MMs00961165
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(CC(O)=O)c1c2CCCCc2nc2c1ccc(c2)C(=O)NCc1occc1
InChI:   InChI=1/C21H20N2O4S/c24-19(25)12-28-20-15-5-1-2-6-17(15)23-18-10-13(7-8-16(18)20)21(26)22-11-14-4-3-9-27-14/h3-4,7-10H,1-2,5-6,11-12H2,(H,22,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.74507  SlogP: 4.07964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315941  Sterimol/B1: 2.56839  Sterimol/B2: 3.83713  Sterimol/B3: 6.04898
  Sterimol/B4: 6.57468  Sterimol/L: 18.2469 
 
 Surface and Volume Properties
  Accessible surface: 659.062  Positive charged surface: 383.177  Negative charged surface: 272.245  Volume: 358.875
  Hydrophobic surface: 458.482  Hydrophilic surface: 200.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00961166
CHEMDIV-ZINC04885232