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CHEMDIV-ZINC04874252

 MMsINC code: MMs00959228
Type: Neutral
Formula: C21H24ClN3OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN(CCCC)C
InChI:   InChI=1/C21H24ClN3OS/c1-3-4-12-25(2)13-11-23-21(26)16-14-18(19-9-10-20(22)27-19)24-17-8-6-5-7-15(16)17/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.962 g/mol  logS: -6.12492  SlogP: 5.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171482  Sterimol/B1: 2.43528  Sterimol/B2: 4.25565  Sterimol/B3: 6.90457
  Sterimol/B4: 8.25452  Sterimol/L: 19.2566 
 
 Surface and Volume Properties
  Accessible surface: 703.61  Positive charged surface: 411.867  Negative charged surface: 286.691  Volume: 384.5
  Hydrophobic surface: 624.825  Hydrophilic surface: 78.785
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00959229
CHEMDIV-ZINC04874252