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ENAMINE-ZINC03400706

 MMsINC code: MMs01419872
Type: Neutral
Formula: C17H22N4O3S2
SMILES:   s1c(cnc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)C
InChI:   InChI=1/C17H22N4O3S2/c1-12-11-18-17(25-12)19-16(22)14-10-13(26(23,24)20(2)3)6-7-15(14)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=122.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.52 g/mol  logS: -3.53298  SlogP: 2.55432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768072  Sterimol/B1: 3.49182  Sterimol/B2: 3.8166  Sterimol/B3: 4.01499
  Sterimol/B4: 9.4174  Sterimol/L: 16.4802 
 
 Surface and Volume Properties
  Accessible surface: 643.027  Positive charged surface: 450.902  Negative charged surface: 192.125  Volume: 351.5
  Hydrophobic surface: 522.179  Hydrophilic surface: 120.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.