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CHEMDIV-ZINC06771807

 MMsINC code: MMs01019371
Type: Neutral
Formula: C20H24ClN3O2S
SMILES:   Clc1cc2N(C)C(=O)c3cc(sc3-c2cc1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C20H24ClN3O2S/c1-4-24(5-2)10-6-9-22-19(25)17-12-15-18(27-17)14-8-7-13(21)11-16(14)23(3)20(15)26/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.95 g/mol  logS: -5.43973  SlogP: 4.1202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242498  Sterimol/B1: 2.64849  Sterimol/B2: 3.23106  Sterimol/B3: 4.77923
  Sterimol/B4: 7.17017  Sterimol/L: 19.9379 
 
 Surface and Volume Properties
  Accessible surface: 688.862  Positive charged surface: 409.902  Negative charged surface: 278.96  Volume: 379.125
  Hydrophobic surface: 561.572  Hydrophilic surface: 127.29
 
 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


MMs01019372
CHEMDIV-ZINC06771807