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ENAMINE-ZINC06589102

 MMsINC code: MMs01680142
Type: Ionized
Formula: C20H22N5O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)Cc1nc2n(c1)C=CC=C2C)c1ccccc1C#N
InChI:   InChI=1/C20H21N5O2S/c1-16-5-4-8-24-15-18(22-20(16)24)14-23-9-11-25(12-10-23)28(26,27)19-7-3-2-6-17(19)13-21/h2-8,15H,9-12,14H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=58.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -2.84032  SlogP: 0.998184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106794  Sterimol/B1: 2.74884  Sterimol/B2: 4.32321  Sterimol/B3: 4.65642
  Sterimol/B4: 8.03358  Sterimol/L: 15.2965 
 
 Surface and Volume Properties
  Accessible surface: 642.805  Positive charged surface: 380.433  Negative charged surface: 262.371  Volume: 371.25
  Hydrophobic surface: 490.902  Hydrophilic surface: 151.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01680141
ENAMINE-ZINC06589102