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PUBCHEM-ZINC02188661

 MMsINC code: MMs02883510
Type: Neutral
Formula: C21H23ClN2O4S
SMILES:   Clc1cc(NC(=O)COC(=O)C(NC(=O)c2ccccc2)CCSC)ccc1C
InChI:   InChI=1/C21H23ClN2O4S/c1-14-8-9-16(12-17(14)22)23-19(25)13-28-21(27)18(10-11-29-2)24-20(26)15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,25)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.944 g/mol  logS: -6.02402  SlogP: 3.68182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030766  Sterimol/B1: 2.82548  Sterimol/B2: 4.36399  Sterimol/B3: 5.85523
  Sterimol/B4: 6.31017  Sterimol/L: 21.5337 
 
 Surface and Volume Properties
  Accessible surface: 744.042  Positive charged surface: 403.654  Negative charged surface: 340.388  Volume: 397
  Hydrophobic surface: 600.311  Hydrophilic surface: 143.731
 
 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.