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CHEMDIV-ZINC04176356

 MMsINC code: MMs00930776
Type: Neutral
Formula: C21H23ClN4O4S
SMILES:   Clc1ccccc1CNC(=O)CCCCCN1C(=O)c2sccc2N(CC(=O)N)C1=O
InChI:   InChI=1/C21H23ClN4O4S/c22-15-7-4-3-6-14(15)12-24-18(28)8-2-1-5-10-25-20(29)19-16(9-11-31-19)26(21(25)30)13-17(23)27/h3-4,6-7,9,11H,1-2,5,8,10,12-13H2,(H2,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.958 g/mol  logS: -4.97314  SlogP: 3.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271278  Sterimol/B1: 3.39015  Sterimol/B2: 3.52801  Sterimol/B3: 3.66485
  Sterimol/B4: 7.23333  Sterimol/L: 22.2869 
 
 Surface and Volume Properties
  Accessible surface: 749.431  Positive charged surface: 419.026  Negative charged surface: 330.405  Volume: 410
  Hydrophobic surface: 538.468  Hydrophilic surface: 210.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.