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ENAMINE-ZINC06587177

 MMsINC code: MMs01678913
Type: Ionized
Formula: C23H24N3O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(-n2c(C)c(cc2C)C(=O)CN2c3c(CC2C)cccc3
)cc1
InChI:   InChI=1/C23H24N3O3S/c1-15-12-18-6-4-5-7-22(18)25(15)14-23(27)21-13-16(2)26(17(21)3)19-8-10-20(11-9-19)30(24,28)29/h4-11,13,15H,12,14H2,1-3H3,(H-,24,28,29)/q-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.96149  SlogP: 3.69961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999981  Sterimol/B1: 2.41048  Sterimol/B2: 3.15129  Sterimol/B3: 6.23492
  Sterimol/B4: 6.64233  Sterimol/L: 18.6887 
 
 Surface and Volume Properties
  Accessible surface: 693.213  Positive charged surface: 372.023  Negative charged surface: 321.19  Volume: 399.5
  Hydrophobic surface: 532.681  Hydrophilic surface: 160.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01678912
ENAMINE-ZINC06587177