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NCID-ZINC01700565

 MMsINC code: MMs02330308
Type: Neutral
Formula: C19H22N6O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1cc(nc2nc(cnc12)C)NC(OCC)=O
InChI:   InChI=1/C19H22N6O4S/c1-3-29-19(26)25-16-10-15(17-18(24-16)23-12(2)11-22-17)21-9-8-13-4-6-14(7-5-13)30(20,27)28/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,27,28)(H2,21,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.489 g/mol  logS: -4.21877  SlogP: 2.20359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284431  Sterimol/B1: 1.969  Sterimol/B2: 3.55975  Sterimol/B3: 3.69893
  Sterimol/B4: 12.7305  Sterimol/L: 19.1252 
 
 Surface and Volume Properties
  Accessible surface: 727.718  Positive charged surface: 481.173  Negative charged surface: 246.545  Volume: 380.875
  Hydrophobic surface: 437.102  Hydrophilic surface: 290.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02330309
NCID-ZINC01700565