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AURORAFEINCHEMIE-ZINC04694289

 MMsINC code: MMs00470270
Type: Ionized
Formula: C14H14N2O4S2-2
SMILES:   S1CC(NC1c1ccc(cc1)C1SCC(N1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C14H16N2O4S2/c17-13(18)9-5-21-11(15-9)7-1-2-8(4-3-7)12-16-10(6-22-12)14(19)20/h1-4,9-12,15-16H,5-6H2,(H,17,18)(H,19,20)/p-2/t9-,10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.408 g/mol  logS: -3.42136  SlogP: -1.2154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488386  Sterimol/B1: 2.95243  Sterimol/B2: 3.34314  Sterimol/B3: 3.90239
  Sterimol/B4: 4.85178  Sterimol/L: 17.9862 
 
 Surface and Volume Properties
  Accessible surface: 533.419  Positive charged surface: 245.989  Negative charged surface: 287.431  Volume: 284.125
  Hydrophobic surface: 256.475  Hydrophilic surface: 276.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00470269
AURORAFEINCHEMIE-ZINC04694289