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ENAMINE-ZINC05071549

 MMsINC code: MMs01582812
Type: Ionized
Formula: C18H20N3O3S2-
SMILES:   S(CCOc1cc(ccc1)C)c1nc2cc(S(=O)([O-])=[NH])ccc2n1CC
InChI:   InChI=1/C18H20N3O3S2/c1-3-21-17-8-7-15(26(19,22)23)12-16(17)20-18(21)25-10-9-24-14-6-4-5-13(2)11-14/h4-8,11-12H,3,9-10H2,1-2H3,(H-,19,22,23)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -6.21858  SlogP: 3.77372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166925  Sterimol/B1: 2.13967  Sterimol/B2: 2.54599  Sterimol/B3: 4.01283
  Sterimol/B4: 9.65213  Sterimol/L: 19.3682 
 
 Surface and Volume Properties
  Accessible surface: 662.964  Positive charged surface: 369.994  Negative charged surface: 292.971  Volume: 353.75
  Hydrophobic surface: 484.863  Hydrophilic surface: 178.101
 
 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:


MMs01582809
ENAMINE-ZINC05071549