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PUBCHEM-ZINC00732664

 MMsINC code: MMs02734049
Type: Neutral
Formula: C23H26Cl2N4O2S
SMILES:   Clc1cc(-n2nc(cc2NC(=O)CN(C(=O)c2sccc2)CCC)C(C)(C)C)ccc1Cl
InChI:   InChI=1/C23H26Cl2N4O2S/c1-5-10-28(22(31)18-7-6-11-32-18)14-21(30)26-20-13-19(23(2,3)4)27-29(20)15-8-9-16(24)17(25)12-15/h6-9,11-13H,5,10,14H2,1-4H3,(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.459 g/mol  logS: -6.60955  SlogP: 6.029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278371  Sterimol/B1: 2.3084  Sterimol/B2: 5.71504  Sterimol/B3: 9.03268
  Sterimol/B4: 9.98603  Sterimol/L: 15.4843 
 
 Surface and Volume Properties
  Accessible surface: 766.959  Positive charged surface: 396.311  Negative charged surface: 370.648  Volume: 445.625
  Hydrophobic surface: 636.895  Hydrophilic surface: 130.064
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.