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NCID-ZINC04803631

 MMsINC code: MMs02408084
Type: Neutral
Formula: C17H19N5O3S
SMILES:   S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1)N
InChI:   InChI=1/C17H19N5O3S/c18-17-20-15-14(16(21-17)26-8-10-4-2-1-3-5-10)19-9-22(15)13-6-11(24)12(7-23)25-13/h1-5,9,11-13,23-24H,6-8H2,(H2,18,20,21)/t11-,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=69.9516 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: 0.0479566  Sterimol/B1: 3.15089  Sterimol/B2: 3.59503  Sterimol/B3: 3.83485
  Sterimol/B4: 7.53202  Sterimol/L: 18.4649 
 
 Surface and Volume Properties
  Accessible surface: 630.439  Positive charged surface: 428.144  Negative charged surface: 202.294  Volume: 332.5
  Hydrophobic surface: 364.438  Hydrophilic surface: 266.001
 
 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.