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IBS-ZINC05203297

 MMsINC code: MMs01929095
Type: Neutral
Formula: C19H22N4O5S
SMILES:   S1(=O)(=O)CC(NC(=O)c2n(c3N=C4N(C=CC=C4)C(=O)c3c2)CCCOC)CC1
InChI:   InChI=1/C19H22N4O5S/c1-28-9-4-8-22-15(18(24)20-13-6-10-29(26,27)12-13)11-14-17(22)21-16-5-2-3-7-23(16)19(14)25/h2-3,5,7,11,13H,4,6,8-10,12H2,1H3,(H,20,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=49.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.474 g/mol  logS: -2.76642  SlogP: 1.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383792  Sterimol/B1: 2.04193  Sterimol/B2: 3.09333  Sterimol/B3: 3.77604
  Sterimol/B4: 11.619  Sterimol/L: 17.9186 
 
 Surface and Volume Properties
  Accessible surface: 679.138  Positive charged surface: 418.297  Negative charged surface: 260.841  Volume: 367.25
  Hydrophobic surface: 510.265  Hydrophilic surface: 168.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.