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CHEMDIV-ZINC02460741

 MMsINC code: MMs00877213
Type: Neutral
Formula: C22H25ClN4O3S
SMILES:   Clc1cc(N2CCN(CC2)C(=O)CCCCCN2C(=O)c3sccc3NC2=O)ccc1
InChI:   InChI=1/C22H25ClN4O3S/c23-16-5-4-6-17(15-16)25-10-12-26(13-11-25)19(28)7-2-1-3-9-27-21(29)20-18(8-14-31-20)24-22(27)30/h4-6,8,14-15H,1-3,7,9-13H2,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.986 g/mol  logS: -4.79727  SlogP: 4.2984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424227  Sterimol/B1: 2.31748  Sterimol/B2: 4.16899  Sterimol/B3: 5.26123
  Sterimol/B4: 6.12394  Sterimol/L: 23.318 
 
 Surface and Volume Properties
  Accessible surface: 743.677  Positive charged surface: 430.316  Negative charged surface: 313.361  Volume: 414
  Hydrophobic surface: 602.756  Hydrophilic surface: 140.921
 
 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: no related molecules available.