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ENAMINE-ZINC04871927

 MMsINC code: MMs01561360
Type: Neutral
Formula: C17H26N4O3S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)N\N=C\C(CC)CC)cc1
InChI:   InChI=1/C17H26N4O3S2/c1-3-14(4-2)13-18-20-17(25)19-15-5-7-16(8-6-15)26(22,23)21-9-11-24-12-10-21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H2,19,20,25)/b18-13+

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Potential Energy
Epot(MMFF94)=93.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.552 g/mol  logS: -4.34888  SlogP: 2.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725796  Sterimol/B1: 2.4486  Sterimol/B2: 4.20848  Sterimol/B3: 5.80392
  Sterimol/B4: 7.13318  Sterimol/L: 18.4087 
 
 Surface and Volume Properties
  Accessible surface: 679.604  Positive charged surface: 453.462  Negative charged surface: 226.141  Volume: 367.625
  Hydrophobic surface: 469.227  Hydrophilic surface: 210.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.