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ENAMINE-ZINC03442458

 MMsINC code: MMs01445037
Type: Neutral
Formula: C18H21NO2S
SMILES:   S(=O)(=O)(NC1CCCc2c1cccc2)c1ccc(cc1C)C
InChI:   InChI=1/C18H21NO2S/c1-13-10-11-18(14(2)12-13)22(20,21)19-17-9-5-7-15-6-3-4-8-16(15)17/h3-4,6,8,10-12,17,19H,5,7,9H2,1-2H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.437 g/mol  logS: -4.52601  SlogP: 3.75481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136267  Sterimol/B1: 3.42847  Sterimol/B2: 3.5595  Sterimol/B3: 5.12973
  Sterimol/B4: 6.23893  Sterimol/L: 15.5366 
 
 Surface and Volume Properties
  Accessible surface: 538.647  Positive charged surface: 312.192  Negative charged surface: 226.455  Volume: 303.375
  Hydrophobic surface: 474.061  Hydrophilic surface: 64.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.