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CHEMDIV-ZINC06915087

 MMsINC code: MMs01060761
Type: Ionized
Formula: C19H19N4O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC1=NC=CN(C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H19N4O4S/c1-27-16-6-4-15(5-7-16)23-13-12-22-18(19(23)24)21-11-10-14-2-8-17(9-3-14)28(20,25)26/h2-9,12-13H,10-11H2,1H3,(H2-,20,21,22,25,26)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -4.06723  SlogP: 1.71537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220541  Sterimol/B1: 3.47613  Sterimol/B2: 3.57419  Sterimol/B3: 3.82359
  Sterimol/B4: 5.73964  Sterimol/L: 23.4431 
 
 Surface and Volume Properties
  Accessible surface: 671.944  Positive charged surface: 397.109  Negative charged surface: 274.835  Volume: 360
  Hydrophobic surface: 489.839  Hydrophilic surface: 182.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01060760
CHEMDIV-ZINC06915087