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NCID-ZINC05120789

 MMsINC code: MMs02443009
Type: Neutral
Formula: C19H22Cl2N4O7S
SMILES:   Clc1nc(Cl)nc2n(cnc12)C1OC(C(OC(=O)C)COC(=O)C)C(OC(=O)C)C1SCC
InChI:   InChI=1/C19H22Cl2N4O7S/c1-5-33-15-14(31-10(4)28)13(11(30-9(3)27)6-29-8(2)26)32-18(15)25-7-22-12-16(20)23-19(21)24-17(12)25/h7,11,13-15,18H,5-6H2,1-4H3/t11-,13+,14-,15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.378 g/mol  logS: -6.48542  SlogP: 2.6742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14484  Sterimol/B1: 3.70496  Sterimol/B2: 4.76078  Sterimol/B3: 6.29899
  Sterimol/B4: 7.17381  Sterimol/L: 17.3515 
 
 Surface and Volume Properties
  Accessible surface: 717.967  Positive charged surface: 370.624  Negative charged surface: 347.344  Volume: 424.125
  Hydrophobic surface: 541.664  Hydrophilic surface: 176.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.