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ENAMINE-ZINC03428527

 MMsINC code: MMs01436050
Type: Neutral
Formula: C18H21N5O2S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(nc1)NCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H21N5O2S/c24-26(25,23-10-4-1-5-11-23)14-8-9-17(19-12-14)20-13-18-21-15-6-2-3-7-16(15)22-18/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.465 g/mol  logS: -2.92159  SlogP: 3.011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462068  Sterimol/B1: 3.02945  Sterimol/B2: 3.4161  Sterimol/B3: 3.98217
  Sterimol/B4: 5.51038  Sterimol/L: 20.3347 
 
 Surface and Volume Properties
  Accessible surface: 632.626  Positive charged surface: 409.268  Negative charged surface: 223.358  Volume: 338.75
  Hydrophobic surface: 481.456  Hydrophilic surface: 151.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.