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ENAMINE-ZINC03334035

MMsINC code: MMs01378597

Type: Neutral
Formula: C27H29N3O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC)c1cc(ccc1OC)C(=O)NCCc1c2c([nH]c1)cc
cc2
InChI:   InChI=1/C27H29N3O4S/c1-3-30(19-20-9-5-4-6-10-20)35(32,33)26-17-21(13-14-25(26)34-2)27(31)28-16-15-22-18-29-24-12-8-7-11-23(22)24/h4-14,17-18,29H,3,15-16,19H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.612 g/mol  logS: -5.70933  SlogP: 4.62617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474698  Sterimol/B1: 3.48155  Sterimol/B2: 4.20605  Sterimol/B3: 5.78318
  Sterimol/B4: 8.29876  Sterimol/L: 22.2841 
 
 Surface and Volume Properties
  Accessible surface: 782.989  Positive charged surface: 470.617  Negative charged surface: 307.447  Volume: 468.375
  Hydrophobic surface: 626.498  Hydrophilic surface: 156.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.