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PUBCHEM-ZINC00743053

 MMsINC code: MMs02735732
Type: Ionized
Formula: C28H33ClFN4O3S+
SMILES:   Clc1cc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sc(cc2)C)CC[NH+]2CCOCC2)
ccc1F
InChI:   InChI=1/C28H32ClFN4O3S/c1-21-7-9-24(38-21)19-34(18-22-5-3-2-4-6-22)27(35)20-33(12-11-32-13-15-37-16-14-32)28(36)31-23-8-10-26(30)25(29)17-23/h2-10,17H,11-16,18-20H2,1H3,(H,31,36)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.114 g/mol  logS: -6.23889  SlogP: 4.35982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108056  Sterimol/B1: 3.59651  Sterimol/B2: 3.72367  Sterimol/B3: 5.17862
  Sterimol/B4: 11.6385  Sterimol/L: 18.4698 
 
 Surface and Volume Properties
  Accessible surface: 886.971  Positive charged surface: 530.879  Negative charged surface: 356.093  Volume: 528.875
  Hydrophobic surface: 808.542  Hydrophilic surface: 78.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02735731
PUBCHEM-ZINC00743053