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PUBCHEM-ZINC06073714

 MMsINC code: MMs03526442
Type: Ionized
Formula: C20H28Cl2N3O4S-
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)/p-1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.433 g/mol  logS: -4.68032  SlogP: 1.00557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436217  Sterimol/B1: 2.39978  Sterimol/B2: 2.77709  Sterimol/B3: 4.21456
  Sterimol/B4: 10.2565  Sterimol/L: 18.5816 
 
 Surface and Volume Properties
  Accessible surface: 773.914  Positive charged surface: 402.373  Negative charged surface: 371.54  Volume: 434.625
  Hydrophobic surface: 446.754  Hydrophilic surface: 327.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03526441
PUBCHEM-ZINC06073714