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PUBCHEM-ZINC02022415

 MMsINC code: MMs02857061
Type: Neutral
Formula: C19H19N5O4S2
SMILES:   s1c2c(nccc2)cc1S(=O)(=O)NC1CCN(Cc2cc(ccc2O)C(N)=N)C1=O
InChI:   InChI=1/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=71.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.524 g/mol  logS: -4.02123  SlogP: 1.63177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134929  Sterimol/B1: 2.49678  Sterimol/B2: 3.50303  Sterimol/B3: 5.99084
  Sterimol/B4: 7.36421  Sterimol/L: 17.8667 
 
 Surface and Volume Properties
  Accessible surface: 667.004  Positive charged surface: 384.514  Negative charged surface: 282.49  Volume: 375
  Hydrophobic surface: 390.711  Hydrophilic surface: 276.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02857062
PUBCHEM-ZINC02022415