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CHEMDIV-ZINC04901491

 MMsINC code: MMs00962184
Type: Neutral
Formula: C22H30ClN3OS
SMILES:   Clc1cc2nc3c(CCCC3)c(SCC(=O)NCCCN(CC)CC)c2cc1
InChI:   InChI=1/C22H30ClN3OS/c1-3-26(4-2)13-7-12-24-21(27)15-28-22-17-8-5-6-9-19(17)25-20-14-16(23)10-11-18(20)22/h10-11,14H,3-9,12-13,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.021 g/mol  logS: -5.74457  SlogP: 4.70714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479519  Sterimol/B1: 3.59528  Sterimol/B2: 3.7344  Sterimol/B3: 4.91393
  Sterimol/B4: 9.58757  Sterimol/L: 18.6064 
 
 Surface and Volume Properties
  Accessible surface: 739.025  Positive charged surface: 488.669  Negative charged surface: 246.027  Volume: 409.375
  Hydrophobic surface: 608.216  Hydrophilic surface: 130.809
 
 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


MMs00962185
CHEMDIV-ZINC04901491