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ENAMINE-ZINC06560571

 MMsINC code: MMs01674420
Type: Ionized
Formula: C23H20N3O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1nc2c(cccc2)c(c1)-c1ccccc1
InChI:   InChI=1/C23H20N3O2S/c24-29(27,28)19-12-10-17(11-13-19)14-15-25-23-16-21(18-6-2-1-3-7-18)20-8-4-5-9-22(20)26-23/h1-13,16H,14-15H2,(H2-,24,25,26,27,28)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -6.58789  SlogP: 4.52797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521867  Sterimol/B1: 2.53577  Sterimol/B2: 3.6398  Sterimol/B3: 3.70153
  Sterimol/B4: 10.0571  Sterimol/L: 19.6854 
 
 Surface and Volume Properties
  Accessible surface: 696.162  Positive charged surface: 366.429  Negative charged surface: 325.469  Volume: 381.25
  Hydrophobic surface: 543.115  Hydrophilic surface: 153.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01674419
ENAMINE-ZINC06560571