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IBS-ZINC02297266

 MMsINC code: MMs01826658
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S1\C(=C\c2ccc(OCC)cc2)\C(=O)N=C1N1CCN(CC1)CCO
InChI:   InChI=1/C18H23N3O3S/c1-2-24-15-5-3-14(4-6-15)13-16-17(23)19-18(25-16)21-9-7-20(8-10-21)11-12-22/h3-6,13,22H,2,7-12H2,1H3/b16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -3.30122  SlogP: 1.6655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215976  Sterimol/B1: 2.39849  Sterimol/B2: 3.35656  Sterimol/B3: 3.44968
  Sterimol/B4: 6.13662  Sterimol/L: 21.3437 
 
 Surface and Volume Properties
  Accessible surface: 641.911  Positive charged surface: 466.807  Negative charged surface: 175.104  Volume: 341
  Hydrophobic surface: 460.347  Hydrophilic surface: 181.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs01826659
IBS-ZINC02297266