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ASINEX-ZINC04911035

 MMsINC code: MMs00403725
Type: Neutral
Formula: C18H27N3O4S
SMILES:   s1ccnc1NC(=O)CCC(OC(C(C)C)C(=O)NC1CCCCC1)=O
InChI:   InChI=1/C18H27N3O4S/c1-12(2)16(17(24)20-13-6-4-3-5-7-13)25-15(23)9-8-14(22)21-18-19-10-11-26-18/h10-13,16H,3-9H2,1-2H3,(H,20,24)(H,19,21,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=45.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -3.60481  SlogP: 2.8785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0362466  Sterimol/B1: 2.53315  Sterimol/B2: 2.6322  Sterimol/B3: 4.0977
  Sterimol/B4: 8.09647  Sterimol/L: 21.6329 
 
 Surface and Volume Properties
  Accessible surface: 671.222  Positive charged surface: 466.524  Negative charged surface: 204.698  Volume: 359.625
  Hydrophobic surface: 507.129  Hydrophilic surface: 164.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.