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ENAMINE-ZINC06584420

 MMsINC code: MMs01677706
Type: Neutral
Formula: C19H22N4O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2N(C(C)c1ccc(S(=O)(=O)N)cc1)C
InChI:   InChI=1/C19H22N4O2S2/c1-12(13-7-9-14(10-8-13)27(20,24)25)23(2)18-17-15-5-3-4-6-16(15)26-19(17)22-11-21-18/h7-12H,3-6H2,1-2H3,(H2,20,24,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=84.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.543 g/mol  logS: -6.20187  SlogP: 3.51034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985677  Sterimol/B1: 2.2179  Sterimol/B2: 4.65046  Sterimol/B3: 5.93415
  Sterimol/B4: 7.25694  Sterimol/L: 15.9865 
 
 Surface and Volume Properties
  Accessible surface: 610.57  Positive charged surface: 378.095  Negative charged surface: 230.615  Volume: 361.75
  Hydrophobic surface: 400.111  Hydrophilic surface: 210.459
 
 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


MMs01677707
ENAMINE-ZINC06584420