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NCID-ZINC04983375

 MMsINC code: MMs02423723
Type: Neutral
Formula: C18H20N4O3S
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(CCc2ccccc2)C(O)C1O
InChI:   InChI=1/C18H20N4O3S/c1-26-17-13-16(19-9-20-17)22(10-21-13)18-15(24)14(23)12(25-18)8-7-11-5-3-2-4-6-11/h2-6,9-10,12,14-15,18,23-24H,7-8H2,1H3/t12-,14+,15+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=101.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -4.49688  SlogP: 1.89567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485577  Sterimol/B1: 2.91724  Sterimol/B2: 3.58333  Sterimol/B3: 3.76602
  Sterimol/B4: 6.79264  Sterimol/L: 19.5021 
 
 Surface and Volume Properties
  Accessible surface: 632.599  Positive charged surface: 426.164  Negative charged surface: 206.436  Volume: 343.375
  Hydrophobic surface: 442.543  Hydrophilic surface: 190.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02423724
NCID-ZINC04983375