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NCID-ZINC04705725

 MMsINC code: MMs02394369
Type: Neutral
Formula: C18H18ClN5O5S
SMILES:   Clc1ccc(cc1)C(=O)CSc1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C18H18ClN5O5S/c19-9-3-1-8(2-4-9)10(26)6-30-16-12-15(22-18(20)23-16)24(7-21-12)17-14(28)13(27)11(5-25)29-17/h1-4,7,11,13-14,17,25,27-28H,5-6H2,(H2,20,22,23)/t11-,13+,14+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=112.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.891 g/mol  logS: -5.41936  SlogP: 0.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197365  Sterimol/B1: 2.64326  Sterimol/B2: 3.2445  Sterimol/B3: 3.33345
  Sterimol/B4: 7.1314  Sterimol/L: 21.2571 
 
 Surface and Volume Properties
  Accessible surface: 681.451  Positive charged surface: 400.272  Negative charged surface: 281.179  Volume: 372
  Hydrophobic surface: 352.174  Hydrophilic surface: 329.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules


MMs02394370
NCID-ZINC04705725