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NCID-ZINC06003044

 MMsINC code: MMs02514746
Type: Neutral
Formula: C19H27N5O6S
SMILES:   S(OC)(=O)(=O)CCC(=O)Nc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)NCCC
InChI:   InChI=1/C19H27N5O6S/c1-5-7-20-18(26)15-10-14(12-23(15)2)22-19(27)16-9-13(11-24(16)3)21-17(25)6-8-31(28,29)30-4/h9-12H,5-8H2,1-4H3,(H,20,26)(H,21,25)(H,22,27)

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Potential Energy
Epot(MMFF94)=32.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.52 g/mol  logS: -1.46002  SlogP: 1.7789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0117949  Sterimol/B1: 2.72639  Sterimol/B2: 3.81745  Sterimol/B3: 5.30165
  Sterimol/B4: 7.39072  Sterimol/L: 22.3571 
 
 Surface and Volume Properties
  Accessible surface: 781.003  Positive charged surface: 546.298  Negative charged surface: 234.705  Volume: 407.875
  Hydrophobic surface: 510.103  Hydrophilic surface: 270.9
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.