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CHEMDIV-ZINC04599117

 MMsINC code: MMs00939123
Type: Neutral
Formula: C21H28ClNO4S
SMILES:   Clc1ccc(cc1)C(=O)COC(=O)C(NC(=O)C1CCC(CC1)C)CCSC
InChI:   InChI=1/C21H28ClNO4S/c1-14-3-5-16(6-4-14)20(25)23-18(11-12-28-2)21(26)27-13-19(24)15-7-9-17(22)10-8-15/h7-10,14,16,18H,3-6,11-13H2,1-2H3,(H,23,25)/t14-,16+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.977 g/mol  logS: -6.56821  SlogP: 4.1301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619437  Sterimol/B1: 2.08216  Sterimol/B2: 2.5462  Sterimol/B3: 5.71242
  Sterimol/B4: 11.0421  Sterimol/L: 19.5434 
 
 Surface and Volume Properties
  Accessible surface: 728.564  Positive charged surface: 425.15  Negative charged surface: 303.414  Volume: 400.5
  Hydrophobic surface: 586.538  Hydrophilic surface: 142.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.