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NCID-ZINC04962327

 MMsINC code: MMs02419005
Type: Neutral
Formula: C17H22ClN3O6S
SMILES:   Clc1cc(ccc1)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
InChI:   InChI=1/C17H22ClN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.897 g/mol  logS: -3.19648  SlogP: 0.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764253  Sterimol/B1: 2.4064  Sterimol/B2: 4.55883  Sterimol/B3: 5.02596
  Sterimol/B4: 12.0901  Sterimol/L: 16.8931 
 
 Surface and Volume Properties
  Accessible surface: 729.999  Positive charged surface: 414.606  Negative charged surface: 315.393  Volume: 373.875
  Hydrophobic surface: 379.034  Hydrophilic surface: 350.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs02419006
NCID-ZINC04962327