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IFLAB-ZINC02454539

 MMsINC code: MMs01988741
Type: Ionized
Formula: C18H13N2O5S3-
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCC(=O)Nc2cc(O)c(cc2)C(=O)[O-])C1=S
InChI:   InChI=1/C18H14N2O5S3/c21-13-8-10(3-4-12(13)17(24)25)19-15(22)5-6-20-16(23)14(28-18(20)26)9-11-2-1-7-27-11/h1-4,7-9,21H,5-6H2,(H,19,22)(H,24,25)/p-1/b14-9+

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Potential Energy
Epot(MMFF94)=14.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.509 g/mol  logS: -5.79087  SlogP: 2.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552448  Sterimol/B1: 2.69376  Sterimol/B2: 2.84296  Sterimol/B3: 4.76775
  Sterimol/B4: 9.4866  Sterimol/L: 19.0056 
 
 Surface and Volume Properties
  Accessible surface: 655.14  Positive charged surface: 264.852  Negative charged surface: 390.288  Volume: 356.5
  Hydrophobic surface: 363.466  Hydrophilic surface: 291.674
 
 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:


MMs01988740
IFLAB-ZINC02454539