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ENAMINE-ZINC03217326

 MMsINC code: MMs01310994
Type: Ionized
Formula: C19H24N5OS+
SMILES:   s1c2c(nc1-n1nc(cc1NC(=O)C[NH+]1CC(CCC1)C)C)cccc2
InChI:   InChI=1/C19H23N5OS/c1-13-6-5-9-23(11-13)12-18(25)21-17-10-14(2)22-24(17)19-20-15-7-3-4-8-16(15)26-19/h3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3,(H,21,25)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=81.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -4.4818  SlogP: 2.04372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413425  Sterimol/B1: 2.13173  Sterimol/B2: 3.45426  Sterimol/B3: 4.39545
  Sterimol/B4: 11.2127  Sterimol/L: 18.7115 
 
 Surface and Volume Properties
  Accessible surface: 662.802  Positive charged surface: 433.449  Negative charged surface: 229.353  Volume: 356.75
  Hydrophobic surface: 554.256  Hydrophilic surface: 108.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01310993
ENAMINE-ZINC03217326