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CHEMDIV-ZINC03006200

 MMsINC code: MMs00900920
Type: Neutral
Formula: C22H24ClN3O2S
SMILES:   Clc1ccc(cc1)CCNC(=O)c1cc2NC(=O)C(Sc2cc1)N1CCCCC1
InChI:   InChI=1/C22H24ClN3O2S/c23-17-7-4-15(5-8-17)10-11-24-20(27)16-6-9-19-18(14-16)25-21(28)22(29-19)26-12-2-1-3-13-26/h4-9,14,22H,1-3,10-13H2,(H,24,27)(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.972 g/mol  logS: -5.99977  SlogP: 4.16867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542569  Sterimol/B1: 3.35897  Sterimol/B2: 3.58936  Sterimol/B3: 4.62481
  Sterimol/B4: 6.12161  Sterimol/L: 21.1681 
 
 Surface and Volume Properties
  Accessible surface: 701.164  Positive charged surface: 405.224  Negative charged surface: 295.941  Volume: 394
  Hydrophobic surface: 569.149  Hydrophilic surface: 132.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.