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ENAMINE-ZINC06589611

 MMsINC code: MMs01680695
Type: Neutral
Formula: C21H23N4O3S+
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1[nH+]c2c([nH]1)cccc2)\C=C\c1cccc
c1
InChI:   InChI=1/C21H22N4O3S/c26-20(24-21-22-18-8-4-5-9-19(18)23-21)17-10-13-25(14-11-17)29(27,28)15-12-16-6-2-1-3-7-16/h1-9,12,15,17H,10-11,13-14H2,(H2,22,23,24,26)/p+1/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -4.81739  SlogP: 2.6332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434485  Sterimol/B1: 2.3743  Sterimol/B2: 3.06956  Sterimol/B3: 6.1124
  Sterimol/B4: 6.75567  Sterimol/L: 21.8044 
 
 Surface and Volume Properties
  Accessible surface: 684.17  Positive charged surface: 418.017  Negative charged surface: 266.153  Volume: 382.375
  Hydrophobic surface: 511.179  Hydrophilic surface: 172.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01680696
ENAMINE-ZINC06589611