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PUBCHEM-ZINC06092916

 MMsINC code: MMs03539097
Type: Neutral
Formula: C17H17ClN4O4S
SMILES:   Clc1ccc(cc1)CSc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H17ClN4O4S/c18-10-3-1-9(2-4-10)6-27-16-12-15(19-7-20-16)22(8-21-12)17-14(25)13(24)11(5-23)26-17/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.866 g/mol  logS: -4.76539  SlogP: 1.7454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038746  Sterimol/B1: 2.7044  Sterimol/B2: 4.71548  Sterimol/B3: 4.75403
  Sterimol/B4: 5.00581  Sterimol/L: 20.4616 
 
 Surface and Volume Properties
  Accessible surface: 650.636  Positive charged surface: 412.773  Negative charged surface: 237.863  Volume: 345.125
  Hydrophobic surface: 396.482  Hydrophilic surface: 254.154
 
 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


MMs03539098
PUBCHEM-ZINC06092916