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ENAMINE-ZINC05263944

 MMsINC code: MMs01604983
Type: Ionized
Formula: C19H19N4O3S2-
SMILES:   S(C(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)c1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C19H20N4O3S2/c1-13(18(24)22-15-8-10-16(11-9-15)28(20,25)26)27-19-21-12-17(23(19)2)14-6-4-3-5-7-14/h3-13H,1-2H3,(H3,20,22,24,25,26)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.518 g/mol  logS: -6.47607  SlogP: 3.5372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439823  Sterimol/B1: 2.06392  Sterimol/B2: 3.62388  Sterimol/B3: 4.4456
  Sterimol/B4: 7.87187  Sterimol/L: 21.1961 
 
 Surface and Volume Properties
  Accessible surface: 690.976  Positive charged surface: 377.579  Negative charged surface: 313.397  Volume: 371.75
  Hydrophobic surface: 496.452  Hydrophilic surface: 194.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01604980
ENAMINE-ZINC05263944