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TIMTEC-ZINC00678085

 MMsINC code: MMs03946301
Type: Neutral
Formula: C19H19N4O4S+
SMILES:   Sc1[n+](c2c([nH]1)N(C)C(=O)NC2=O)CC(O)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C19H18N4O4S/c1-22-16-15(17(25)21-18(22)26)23(19(28)20-16)9-13(24)10-27-14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,24H,9-10H2,1H3,(H2,20,21,25,26,28)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -5.90971  SlogP: 1.75  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559992  Sterimol/B1: 3.44665  Sterimol/B2: 4.90655  Sterimol/B3: 4.9712
  Sterimol/B4: 5.38362  Sterimol/L: 20.2091 
 
 Surface and Volume Properties
  Accessible surface: 637.691  Positive charged surface: 388.58  Negative charged surface: 238.34  Volume: 353.625
  Hydrophobic surface: 402.498  Hydrophilic surface: 235.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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: no related molecules available.