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ENAMINE-ZINC03346928

 MMsINC code: MMs01386961
Type: Neutral
Formula: C21H25N4O3S+
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)C[NH+]1CCN(CC1)C(=O)c1occc1)C
InChI:   InChI=1/C21H24N4O3S/c1-13-4-5-14-16(11-13)29-20-18(14)19(26)22-17(23-20)12-24-6-8-25(9-7-24)21(27)15-3-2-10-28-15/h2-3,10,13H,4-9,11-12H2,1H3,(H,22,23,26)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=64.6319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -5.36888  SlogP: 1.28014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354032  Sterimol/B1: 2.27974  Sterimol/B2: 3.26195  Sterimol/B3: 4.16504
  Sterimol/B4: 6.48703  Sterimol/L: 21.9136 
 
 Surface and Volume Properties
  Accessible surface: 683.082  Positive charged surface: 464.262  Negative charged surface: 218.82  Volume: 386
  Hydrophobic surface: 531.328  Hydrophilic surface: 151.754
 
 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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Ions/Tautomers related molecules


MMs01386962
ENAMINE-ZINC03346928