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AURORAFEINCHEMIE-ZINC04694289

 MMsINC code: MMs00470269
Type: Neutral
Formula: C14H16N2O4S2
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)/t9-,10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -2.90046  SlogP: 1.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641897  Sterimol/B1: 3.11325  Sterimol/B2: 3.73294  Sterimol/B3: 4.11961
  Sterimol/B4: 4.75123  Sterimol/L: 17.556 
 
 Surface and Volume Properties
  Accessible surface: 551.968  Positive charged surface: 299.775  Negative charged surface: 252.192  Volume: 289.125
  Hydrophobic surface: 251.867  Hydrophilic surface: 300.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00470270
AURORAFEINCHEMIE-ZINC04694289