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CHEMSTAR-ZINC04122300

 MMsINC code: MMs01107089
Type: Neutral
Formula: C25H25ClN4OS
SMILES:   Clc1ccc(cc1)C(=O)NC(=S)Nc1ccc(N2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C25H25ClN4OS/c26-21-8-6-20(7-9-21)24(31)28-25(32)27-22-10-12-23(13-11-22)30-16-14-29(15-17-30)18-19-4-2-1-3-5-19/h1-13H,14-18H2,(H2,27,28,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.021 g/mol  logS: -7.29469  SlogP: 5.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361294  Sterimol/B1: 2.78339  Sterimol/B2: 2.95627  Sterimol/B3: 5.51868
  Sterimol/B4: 6.57386  Sterimol/L: 24.6751 
 
 Surface and Volume Properties
  Accessible surface: 763.821  Positive charged surface: 432.482  Negative charged surface: 331.339  Volume: 434.875
  Hydrophobic surface: 637.168  Hydrophilic surface: 126.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs01107090
CHEMSTAR-ZINC04122300