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IFLAB-ZINC05183365

 MMsINC code: MMs02078544
Type: Ionized
Formula: C19H20N3O4S2-
SMILES:   S\1c2cc(S(=O)([O-])=[NH])ccc2N(CCC)/C/1=N/C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C19H20N3O4S2/c1-3-11-22-16-10-9-15(28(20,24)25)12-17(16)27-19(22)21-18(23)13-5-7-14(8-6-13)26-4-2/h5-10,12H,3-4,11H2,1-2H3,(H-,20,24,25)/q-1/b21-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -5.51902  SlogP: 3.5754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986535  Sterimol/B1: 2.16799  Sterimol/B2: 3.25073  Sterimol/B3: 5.69014
  Sterimol/B4: 11.4063  Sterimol/L: 18.5628 
 
 Surface and Volume Properties
  Accessible surface: 690.24  Positive charged surface: 370.136  Negative charged surface: 320.104  Volume: 372
  Hydrophobic surface: 454.787  Hydrophilic surface: 235.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02078543
IFLAB-ZINC05183365