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COMGENEX-ZINC04781989

 MMsINC code: MMs01160516
Type: Neutral
Formula: C20H20ClN5OS
SMILES:   Clc1ccc(cc1)Cc1nc(sn1)N1CCCC1C(=O)NCc1cccnc1
InChI:   InChI=1/C20H20ClN5OS/c21-16-7-5-14(6-8-16)11-18-24-20(28-25-18)26-10-2-4-17(26)19(27)23-13-15-3-1-9-22-12-15/h1,3,5-9,12,17H,2,4,10-11,13H2,(H,23,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.933 g/mol  logS: -4.85425  SlogP: 3.72887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467654  Sterimol/B1: 3.08734  Sterimol/B2: 3.39413  Sterimol/B3: 4.41218
  Sterimol/B4: 7.67977  Sterimol/L: 19.8959 
 
 Surface and Volume Properties
  Accessible surface: 678.774  Positive charged surface: 445.127  Negative charged surface: 233.647  Volume: 373.25
  Hydrophobic surface: 603.711  Hydrophilic surface: 75.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.