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NCID-ZINC04537768

 MMsINC code: MMs02390695
Type: Neutral
Formula: C17H18N4O4S
SMILES:   S(Cc1ccccc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H18N4O4S/c22-6-11-13(23)14(24)17(25-11)21-9-20-12-15(21)18-8-19-16(12)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-24H,6-7H2/t11-,13+,14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=122.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -4.0311  SlogP: 1.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510425  Sterimol/B1: 3.42565  Sterimol/B2: 3.56333  Sterimol/B3: 3.98591
  Sterimol/B4: 6.58311  Sterimol/L: 18.4691 
 
 Surface and Volume Properties
  Accessible surface: 612.658  Positive charged surface: 415.597  Negative charged surface: 197.061  Volume: 326.625
  Hydrophobic surface: 361.212  Hydrophilic surface: 251.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.