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IBS-ZINC06719936

 MMsINC code: MMs01967128
Type: Ionized
Formula: C17H23N2O5S2-
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CCSC)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C17H24N2O5S2/c1-25-12-9-15(17(21)22)18-16(20)13-7-10-19(11-8-13)26(23,24)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,18,20)(H,21,22)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=33.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.512 g/mol  logS: -3.22981  SlogP: 0.0751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194687  Sterimol/B1: 3.55898  Sterimol/B2: 3.62652  Sterimol/B3: 6.16903
  Sterimol/B4: 7.14422  Sterimol/L: 15.9669 
 
 Surface and Volume Properties
  Accessible surface: 627.097  Positive charged surface: 348.314  Negative charged surface: 278.784  Volume: 356.375
  Hydrophobic surface: 422.331  Hydrophilic surface: 204.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01967127
IBS-ZINC06719936