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CHEMDIV-ZINC06900302

 MMsINC code: MMs01058674
Type: Neutral
Formula: C20H26ClN5OS
SMILES:   Clc1cc(N2CCN(CC2)CCNC(=O)c2cnc(SC)nc2CC)ccc1
InChI:   InChI=1/C20H26ClN5OS/c1-3-18-17(14-23-20(24-18)28-2)19(27)22-7-8-25-9-11-26(12-10-25)16-6-4-5-15(21)13-16/h4-6,13-14H,3,7-12H2,1-2H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.981 g/mol  logS: -5.07494  SlogP: 2.96627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340717  Sterimol/B1: 2.54879  Sterimol/B2: 3.181  Sterimol/B3: 4.91098
  Sterimol/B4: 7.9236  Sterimol/L: 21.8624 
 
 Surface and Volume Properties
  Accessible surface: 720.203  Positive charged surface: 465.374  Negative charged surface: 254.829  Volume: 393.125
  Hydrophobic surface: 589.387  Hydrophilic surface: 130.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01058675
CHEMDIV-ZINC06900302