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ENAMINE-ZINC01465603

 MMsINC code: MMs01241107
Type: Neutral
Formula: C16H14NO3S2-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C16H15NO3S2/c18-13(8-7-10-4-3-9-21-10)17-15-14(16(19)20)11-5-1-2-6-12(11)22-15/h3-4,7-9H,1-2,5-6H2,(H,17,18)(H,19,20)/p-1/b8-7+

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Potential Energy
Epot(MMFF94)=21.8338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -4.95103  SlogP: 2.70374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00927789  Sterimol/B1: 2.91589  Sterimol/B2: 2.93467  Sterimol/B3: 3.90767
  Sterimol/B4: 5.30964  Sterimol/L: 18.1862 
 
 Surface and Volume Properties
  Accessible surface: 548.947  Positive charged surface: 280.964  Negative charged surface: 267.982  Volume: 295
  Hydrophobic surface: 433.927  Hydrophilic surface: 115.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01241108
ENAMINE-ZINC01465603