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NCID-ZINC04705726

 MMsINC code: MMs02394371
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)=92.4967 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: 0.0222009  Sterimol/B1: 2.75023  Sterimol/B2: 3.39309  Sterimol/B3: 3.79654
  Sterimol/B4: 6.76531  Sterimol/L: 22.0137 
 
 Surface and Volume Properties
  Accessible surface: 695.336  Positive charged surface: 418.958  Negative charged surface: 276.379  Volume: 372.625
  Hydrophobic surface: 369.368  Hydrophilic surface: 325.968
 
 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


MMs02394372
NCID-ZINC04705726