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CHEMDIV-ZINC06842676

 MMsINC code: MMs01046618
Type: Neutral
Formula: C21H24N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)N1CC(Oc2c1cccc2)C
InChI:   InChI=1/C21H24N2O4S/c1-3-26-20(24)18-14-8-4-7-11-17(14)28-19(18)22-21(25)23-12-13(2)27-16-10-6-5-9-15(16)23/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,22,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.43525  SlogP: 4.62294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357958  Sterimol/B1: 2.11507  Sterimol/B2: 2.52906  Sterimol/B3: 4.70345
  Sterimol/B4: 10.5812  Sterimol/L: 16.7555 
 
 Surface and Volume Properties
  Accessible surface: 663.725  Positive charged surface: 444.071  Negative charged surface: 219.654  Volume: 371.125
  Hydrophobic surface: 560.385  Hydrophilic surface: 103.34
 
 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.