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IFLAB-ZINC03016050

 MMsINC code: MMs02004775
Type: Neutral
Formula: C20H29N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C20H29N3O5S/c1-15-8-10-17(11-9-15)29(26,27)23-12-5-13-28-18(23)14-21-19(24)20(25)22-16-6-3-2-4-7-16/h8-11,16,18H,2-7,12-14H2,1H3,(H,21,24)(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.534 g/mol  logS: -3.96262  SlogP: 1.29722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589886  Sterimol/B1: 2.24506  Sterimol/B2: 3.48813  Sterimol/B3: 5.39115
  Sterimol/B4: 10.0822  Sterimol/L: 17.8116 
 
 Surface and Volume Properties
  Accessible surface: 686.405  Positive charged surface: 469.553  Negative charged surface: 216.852  Volume: 388.25
  Hydrophobic surface: 540.215  Hydrophilic surface: 146.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.