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ENAMINE-ZINC04946504

 MMsINC code: MMs01568019
Type: Ionized
Formula: C19H21N2O4S2-
SMILES:   S(=O)(=O)(\N=C(\NC(CCSC)C(=O)[O-])/c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O4S2/c1-14-8-10-16(11-9-14)27(24,25)21-18(15-6-4-3-5-7-15)20-17(19(22)23)12-13-26-2/h3-11,17H,12-13H2,1-2H3,(H,20,21)(H,22,23)/p-1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=72.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -5.59659  SlogP: 1.59172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155942  Sterimol/B1: 3.42603  Sterimol/B2: 3.70362  Sterimol/B3: 4.83298
  Sterimol/B4: 7.46343  Sterimol/L: 15.2875 
 
 Surface and Volume Properties
  Accessible surface: 624.248  Positive charged surface: 321.502  Negative charged surface: 302.746  Volume: 371.625
  Hydrophobic surface: 449.629  Hydrophilic surface: 174.619
 
 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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MMs01568018
ENAMINE-ZINC04946504