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KEYORGANICS-ZINC04072829

 MMsINC code: MMs02120881
Type: Neutral
Formula: C20H30N4O3S
SMILES:   S(CCC)C1=Nc2c(cc(OC)c(OC)c2)C(=N)N1CCCN1CCOCC1
InChI:   InChI=1/C20H30N4O3S/c1-4-12-28-20-22-16-14-18(26-3)17(25-2)13-15(16)19(21)24(20)7-5-6-23-8-10-27-11-9-23/h13-14,21H,4-12H2,1-3H3/b21-19-

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Potential Energy
Epot(MMFF94)=90.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.551 g/mol  logS: -4.35494  SlogP: 3.19777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461522  Sterimol/B1: 2.4692  Sterimol/B2: 3.36209  Sterimol/B3: 3.91032
  Sterimol/B4: 13.0324  Sterimol/L: 19.0552 
 
 Surface and Volume Properties
  Accessible surface: 715.879  Positive charged surface: 589.824  Negative charged surface: 126.056  Volume: 397.625
  Hydrophobic surface: 588.44  Hydrophilic surface: 127.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02120882
KEYORGANICS-ZINC04072829