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NCID-ZINC04991320

 MMsINC code: MMs02425157
Type: Neutral
Formula: C16H19N5O7S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C)N
InChI:   InChI=1/C16H19N5O7S/c1-6(22)26-9-4-25-15(12(28-8(3)24)11(9)27-7(2)23)21-5-18-10-13(21)19-16(17)20-14(10)29/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,29)/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.422 g/mol  logS: -3.77315  SlogP: -0.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282525  Sterimol/B1: 2.01116  Sterimol/B2: 2.95621  Sterimol/B3: 7.0706
  Sterimol/B4: 10.6877  Sterimol/L: 14.0891 
 
 Surface and Volume Properties
  Accessible surface: 655.15  Positive charged surface: 381.508  Negative charged surface: 273.642  Volume: 352.625
  Hydrophobic surface: 347.787  Hydrophilic surface: 307.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.