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ENAMINE-ZINC06657428

 MMsINC code: MMs01694594
Type: Neutral
Formula: C19H22N5O3S+
SMILES:   s1cc(nc1NC(=O)CCC=1NC(=O)c2c(N=1)cccc2)C[NH+]1CCOCC1
InChI:   InChI=1/C19H21N5O3S/c25-17(6-5-16-21-15-4-2-1-3-14(15)18(26)22-16)23-19-20-13(12-28-19)11-24-7-9-27-10-8-24/h1-4,12H,5-11H2,(H,20,23,25)(H,21,22,26)/p+1

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Potential Energy
Epot(MMFF94)=43.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -3.71455  SlogP: 1.0169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255274  Sterimol/B1: 3.19768  Sterimol/B2: 3.39643  Sterimol/B3: 4.23972
  Sterimol/B4: 8.12432  Sterimol/L: 19.0135 
 
 Surface and Volume Properties
  Accessible surface: 683.767  Positive charged surface: 474.711  Negative charged surface: 209.056  Volume: 367.625
  Hydrophobic surface: 505.195  Hydrophilic surface: 178.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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


MMs01694595
ENAMINE-ZINC06657428