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COMGENEX-ZINC06690709

 MMsINC code: MMs01186198
Type: Neutral
Formula: C19H24N4O2S
SMILES:   S=C(NCC)N1CCCC1c1nc2cc(ccc2n1CC1CC1)C(O)=O
InChI:   InChI=1/C19H24N4O2S/c1-2-20-19(26)22-9-3-4-16(22)17-21-14-10-13(18(24)25)7-8-15(14)23(17)11-12-5-6-12/h7-8,10,12,16H,2-6,9,11H2,1H3,(H,20,26)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -4.34305  SlogP: 3.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183351  Sterimol/B1: 3.01714  Sterimol/B2: 4.7961  Sterimol/B3: 6.18025
  Sterimol/B4: 8.50362  Sterimol/L: 14.687 
 
 Surface and Volume Properties
  Accessible surface: 634.324  Positive charged surface: 423.068  Negative charged surface: 211.256  Volume: 360.5
  Hydrophobic surface: 419.131  Hydrophilic surface: 215.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01186199
COMGENEX-ZINC06690709