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ENAMINE-ZINC03253456

 MMsINC code: MMs01332091
Type: Ionized
Formula: C20H25N3O3S
SMILES:   S(=O)([O-])(=[NH])c1cc2[nH+]c(n(c2cc1)CCCC)COc1cc(cc(c1)C)C
InChI:   InChI=1/C20H24N3O3S/c1-4-5-8-23-19-7-6-17(27(21,24)25)12-18(19)22-20(23)13-26-16-10-14(2)9-15(3)11-16/h6-7,9-12H,4-5,8,13H2,1-3H3,(H-,21,24,25)/q-1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -5.56734  SlogP: 3.95574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492517  Sterimol/B1: 2.21616  Sterimol/B2: 3.56785  Sterimol/B3: 3.67109
  Sterimol/B4: 9.96665  Sterimol/L: 18.0344 
 
 Surface and Volume Properties
  Accessible surface: 658.979  Positive charged surface: 399.478  Negative charged surface: 259.5  Volume: 373.5
  Hydrophobic surface: 474.784  Hydrophilic surface: 184.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 2
  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:


MMs01332089
ENAMINE-ZINC03253456