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PUBCHEM-ZINC06073692

 MMsINC code: MMs03526420
Type: Neutral
Formula: C20H29Cl2N3O4S
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C)C(=O)NC(CCSC)C(O)=O
InChI:   InChI=1/C20H29Cl2N3O4S/c1-14(26)23-18(19(27)24-17(20(28)29)7-12-30-2)13-15-3-5-16(6-4-15)25(10-8-21)11-9-22/h3-6,17-18H,7-13H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.441 g/mol  logS: -4.41987  SlogP: 2.34027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113968  Sterimol/B1: 2.11109  Sterimol/B2: 3.64281  Sterimol/B3: 6.56231
  Sterimol/B4: 11.081  Sterimol/L: 18.0692 
 
 Surface and Volume Properties
  Accessible surface: 774.114  Positive charged surface: 418.378  Negative charged surface: 355.736  Volume: 431.375
  Hydrophobic surface: 433.025  Hydrophilic surface: 341.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03526421
PUBCHEM-ZINC06073692