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PUBCHEM-ZINC06095753

 MMsINC code: MMs03541826
Type: Neutral
Formula: C18H18N4O5S
SMILES:   S(CC(=O)c1ccccc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C18H18N4O5S/c23-6-12-14(25)15(26)18(27-12)22-9-21-13-16(22)19-8-20-17(13)28-7-11(24)10-4-2-1-3-5-10/h1-5,8-9,12,14-15,18,23,25-26H,6-7H2/t12-,14-,15-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.431 g/mol  logS: -4.36245  SlogP: 0.5083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159136  Sterimol/B1: 2.84845  Sterimol/B2: 3.17956  Sterimol/B3: 3.75704
  Sterimol/B4: 4.79618  Sterimol/L: 20.7219 
 
 Surface and Volume Properties
  Accessible surface: 661.74  Positive charged surface: 440.984  Negative charged surface: 220.756  Volume: 347.375
  Hydrophobic surface: 373.916  Hydrophilic surface: 287.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs03541827
PUBCHEM-ZINC06095753