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COMGENEX-ZINC04375588

 MMsINC code: MMs01133893
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   ClC(C(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1)CCOC)C
InChI:   InChI=1/C21H25ClN2O3S/c1-15(22)21(26)23(11-12-27-2)14-19(25)24-10-8-18-17(9-13-28-18)20(24)16-6-4-3-5-7-16/h3-7,9,13,15,20H,8,10-12,14H2,1-2H3/t15-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=111.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -4.48517  SlogP: 3.83987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177695  Sterimol/B1: 2.74977  Sterimol/B2: 4.41337  Sterimol/B3: 4.60413
  Sterimol/B4: 8.55357  Sterimol/L: 14.2163 
 
 Surface and Volume Properties
  Accessible surface: 676.466  Positive charged surface: 397.608  Negative charged surface: 278.858  Volume: 393.5
  Hydrophobic surface: 557.729  Hydrophilic surface: 118.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.