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ENAMINE-ZINC03315047

 MMsINC code: MMs01366366
Type: Ionized
Formula: C22H23N4O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc2N=C3N(CCCCC3)C(=O)c
2cc1
InChI:   InChI=1/C22H24N4O4S/c23-31(29,30)17-8-5-15(6-9-17)11-12-24-21(27)16-7-10-18-19(14-16)25-20-4-2-1-3-13-26(20)22(18)28/h5-10,14H,1-4,11-13H2,(H3,23,24,27,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.516 g/mol  logS: -4.94803  SlogP: 2.69047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169993  Sterimol/B1: 3.05371  Sterimol/B2: 3.2916  Sterimol/B3: 3.38391
  Sterimol/B4: 5.56173  Sterimol/L: 23.0611 
 
 Surface and Volume Properties
  Accessible surface: 719.111  Positive charged surface: 420.457  Negative charged surface: 298.654  Volume: 396.25
  Hydrophobic surface: 522.162  Hydrophilic surface: 196.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01366365
ENAMINE-ZINC03315047