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ENAMINE-ZINC03217326

 MMsINC code: MMs01310993
Type: Neutral
Formula: C19H23N5OS
SMILES:   s1c2c(nc1-n1nc(cc1NC(=O)CN1CC(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)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=113.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.493 g/mol  logS: -4.50619  SlogP: 3.46082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253478  Sterimol/B1: 1.969  Sterimol/B2: 2.83101  Sterimol/B3: 3.69561
  Sterimol/B4: 10.9195  Sterimol/L: 18.7863 
 
 Surface and Volume Properties
  Accessible surface: 651.516  Positive charged surface: 420.909  Negative charged surface: 230.607  Volume: 352.5
  Hydrophobic surface: 561.19  Hydrophilic surface: 90.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01310994
ENAMINE-ZINC03217326