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ENAMINE-ZINC03453476

 MMsINC code: MMs01452253
Type: Neutral
Formula: C19H22N4O2S2
SMILES:   s1c2CC(CCc2c2c1ncnc2NCCc1ccc(S(=O)(=O)N)cc1)C
InChI:   InChI=1/C19H22N4O2S2/c1-12-2-7-15-16(10-12)26-19-17(15)18(22-11-23-19)21-9-8-13-3-5-14(6-4-13)27(20,24)25/h3-6,11-12H,2,7-10H2,1H3,(H2,20,24,25)(H,21,22,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=40.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.543 g/mol  logS: -6.3204  SlogP: 3.11801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349601  Sterimol/B1: 2.43715  Sterimol/B2: 3.55642  Sterimol/B3: 3.765
  Sterimol/B4: 9.19179  Sterimol/L: 19.2695 
 
 Surface and Volume Properties
  Accessible surface: 655.56  Positive charged surface: 406.178  Negative charged surface: 244.187  Volume: 360.5
  Hydrophobic surface: 421.403  Hydrophilic surface: 234.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01452254
ENAMINE-ZINC03453476