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CHEMDIV-ZINC00953223

 MMsINC code: MMs00860205
Type: Neutral
Formula: C20H29N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CC(CCC1)C)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C20H29N3O5S/c1-15-4-3-11-22(14-15)19(24)16-9-12-23(13-10-16)29(26,27)18-7-5-17(6-8-18)21-20(25)28-2/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.534 g/mol  logS: -2.90871  SlogP: 2.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455185  Sterimol/B1: 2.12375  Sterimol/B2: 3.34764  Sterimol/B3: 4.59359
  Sterimol/B4: 8.74774  Sterimol/L: 21.1749 
 
 Surface and Volume Properties
  Accessible surface: 688.665  Positive charged surface: 492.138  Negative charged surface: 196.527  Volume: 386.875
  Hydrophobic surface: 522.065  Hydrophilic surface: 166.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.