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NCID-ZINC01680169

 MMsINC code: MMs02314530
Type: Neutral
Formula: C17H19N5O3S
SMILES:   S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OC(CC1O)CO)N
InChI:   InChI=1/C17H19N5O3S/c18-17-20-14-13(15(21-17)26-8-10-4-2-1-3-5-10)19-9-22(14)16-12(24)6-11(7-23)25-16/h1-5,9,11-12,16,23-24H,6-8H2,(H2,18,20,21)/t11-,12+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=56.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.437 g/mol  logS: -4.75803  SlogP: 1.7034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452006  Sterimol/B1: 2.99969  Sterimol/B2: 3.5584  Sterimol/B3: 3.88368
  Sterimol/B4: 7.00346  Sterimol/L: 19.4079 
 
 Surface and Volume Properties
  Accessible surface: 640.392  Positive charged surface: 443.646  Negative charged surface: 196.746  Volume: 334.25
  Hydrophobic surface: 379.921  Hydrophilic surface: 260.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.