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CHEMDIV-ZINC03035125

 MMsINC code: MMs00906068
Type: Neutral
Formula: C20H20ClN3OS
SMILES:   Clc1ccccc1Sc1nc2c(cccc2)c(c1)C(=O)NCCN(C)C
InChI:   InChI=1/C20H20ClN3OS/c1-24(2)12-11-22-20(25)15-13-19(23-17-9-5-3-7-14(15)17)26-18-10-6-4-8-16(18)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.919 g/mol  logS: -5.90825  SlogP: 4.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367944  Sterimol/B1: 3.92888  Sterimol/B2: 4.23916  Sterimol/B3: 4.657
  Sterimol/B4: 6.61313  Sterimol/L: 18.8194 
 
 Surface and Volume Properties
  Accessible surface: 654.785  Positive charged surface: 398.62  Negative charged surface: 250.199  Volume: 359.75
  Hydrophobic surface: 575.024  Hydrophilic surface: 79.761
 
 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


MMs00906069
CHEMDIV-ZINC03035125