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ENAMINE-ZINC06594227

 MMsINC code: MMs01682294
Type: Neutral
Formula: C18H19N5O3S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1)c1nncn1-c1ccccc1
InChI:   InChI=1/C18H19N5O3S2/c1-22(2)28(25,26)16-10-6-7-14(11-16)20-17(24)12-27-18-21-19-13-23(18)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=89.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.514 g/mol  logS: -5.23438  SlogP: 2.2484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238073  Sterimol/B1: 2.86768  Sterimol/B2: 3.3625  Sterimol/B3: 4.18401
  Sterimol/B4: 6.76108  Sterimol/L: 20.2246 
 
 Surface and Volume Properties
  Accessible surface: 678.984  Positive charged surface: 411.542  Negative charged surface: 267.441  Volume: 367.75
  Hydrophobic surface: 505.839  Hydrophilic surface: 173.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.