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ENAMINE-ZINC05270604

 MMsINC code: MMs01606593
Type: Ionized
Formula: C18H20N3O3S2-
SMILES:   S(Cc1cc(ccc1OC)C)c1nc2cc(S(=O)([O-])=[NH])ccc2n1CC
InChI:   InChI=1/C18H20N3O3S2/c1-4-21-16-7-6-14(26(19,22)23)10-15(16)20-18(21)25-11-13-9-12(2)5-8-17(13)24-3/h5-10H,4,11H2,1-3H3,(H-,19,22,23)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -6.19214  SlogP: 4.16992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148879  Sterimol/B1: 2.48815  Sterimol/B2: 4.7706  Sterimol/B3: 5.76153
  Sterimol/B4: 9.09855  Sterimol/L: 17.661 
 
 Surface and Volume Properties
  Accessible surface: 655.529  Positive charged surface: 389.303  Negative charged surface: 266.227  Volume: 354.25
  Hydrophobic surface: 482.092  Hydrophilic surface: 173.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01606590
ENAMINE-ZINC05270604