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COMGENEX-ZINC06773536

 MMsINC code: MMs01205460
Type: Tautomer
Formula: C19H27N3O3S
SMILES:   s1cccc1C(=O)N1C(COC12CCCCC2)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C19H27N3O3S/c1-20-9-11-21(12-10-20)17(23)15-14-25-19(7-3-2-4-8-19)22(15)18(24)16-6-5-13-26-16/h5-6,13,15H,2-4,7-12,14H2,1H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=257.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -3.16358  SlogP: 2.0235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10739  Sterimol/B1: 3.07354  Sterimol/B2: 4.29653  Sterimol/B3: 4.58294
  Sterimol/B4: 6.70123  Sterimol/L: 15.4334 
 
 Surface and Volume Properties
  Accessible surface: 555.833  Positive charged surface: 427.634  Negative charged surface: 128.199  Volume: 349.625
  Hydrophobic surface: 526.169  Hydrophilic surface: 29.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01205459
COMGENEX-ZINC06773536