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PUBCHEM-ZINC02579060

 MMsINC code: MMs02903864
Type: Ionized
Formula: C17H21N2O4S2-
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)[O-])c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C17H22N2O4S2/c1-19(2)15-8-4-7-13-12(15)6-5-9-16(13)25(22,23)18-14(17(20)21)10-11-24-3/h4-9,14,18H,10-11H2,1-3H3,(H,20,21)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=69.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -4.47809  SlogP: 1.0557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954038  Sterimol/B1: 3.29307  Sterimol/B2: 4.8284  Sterimol/B3: 5.18058
  Sterimol/B4: 6.19672  Sterimol/L: 18.0474 
 
 Surface and Volume Properties
  Accessible surface: 602.565  Positive charged surface: 353.868  Negative charged surface: 244.314  Volume: 344.5
  Hydrophobic surface: 437.114  Hydrophilic surface: 165.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02903863
PUBCHEM-ZINC02579060