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NCID-ZINC04537761

 MMsINC code: MMs02390691
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)=121.815 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: 0.0462764  Sterimol/B1: 3.5115  Sterimol/B2: 3.57896  Sterimol/B3: 3.93572
  Sterimol/B4: 6.56646  Sterimol/L: 18.4785 
 
 Surface and Volume Properties
  Accessible surface: 614.454  Positive charged surface: 410.801  Negative charged surface: 203.653  Volume: 327.25
  Hydrophobic surface: 357.958  Hydrophilic surface: 256.496
 
 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


MMs02390692
NCID-ZINC04537761