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CHEMDIV-ZINC05008514

 MMsINC code: MMs00978535
Type: Neutral
Formula: C21H30ClN3O2S
SMILES:   Clc1cc2N(C)C(=O)C=C(SCC(=O)NCCCN(CCC)CCC)c2cc1
InChI:   InChI=1/C21H30ClN3O2S/c1-4-10-25(11-5-2)12-6-9-23-20(26)15-28-19-14-21(27)24(3)18-13-16(22)7-8-17(18)19/h7-8,13-14H,4-6,9-12,15H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.009 g/mol  logS: -5.23111  SlogP: 4.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312946  Sterimol/B1: 2.17989  Sterimol/B2: 2.45118  Sterimol/B3: 5.05293
  Sterimol/B4: 7.98784  Sterimol/L: 22.5827 
 
 Surface and Volume Properties
  Accessible surface: 764.241  Positive charged surface: 497.594  Negative charged surface: 266.647  Volume: 413.125
  Hydrophobic surface: 597.26  Hydrophilic surface: 166.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00978536
CHEMDIV-ZINC05008514