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CHEMBRIDGE-ZINC02307211

 MMsINC code: MMs00706767
Type: Ionized
Formula: C19H15N2O5S3-
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCCC(=O)Nc2cc(O)c(cc2)C(=O)[O-])C1=S
InChI:   InChI=1/C19H16N2O5S3/c22-14-9-11(5-6-13(14)18(25)26)20-16(23)4-1-7-21-17(24)15(29-19(21)27)10-12-3-2-8-28-12/h2-3,5-6,8-10,22H,1,4,7H2,(H,20,23)(H,25,26)/p-1/b15-10+

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Potential Energy
Epot(MMFF94)=17.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.536 g/mol  logS: -5.99264  SlogP: 2.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523158  Sterimol/B1: 2.76718  Sterimol/B2: 2.90479  Sterimol/B3: 4.92328
  Sterimol/B4: 9.64825  Sterimol/L: 20.1429 
 
 Surface and Volume Properties
  Accessible surface: 687.882  Positive charged surface: 291.195  Negative charged surface: 396.687  Volume: 375.5
  Hydrophobic surface: 396.677  Hydrophilic surface: 291.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00706766
CHEMBRIDGE-ZINC02307211