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PUBCHEM-ZINC06763303

 MMsINC code: MMs03856808
Type: Neutral
Formula: C18H31N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CCCOC
InChI:   InChI=1/C18H31N3O3S/c1-14(12-18(2,3)4)11-16(23)21(8-6-9-24-5)13-15(22)20-17-19-7-10-25-17/h7,10,14H,6,8-9,11-13H2,1-5H3,(H,19,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=97.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.53 g/mol  logS: -4.76978  SlogP: 3.4091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775053  Sterimol/B1: 3.05097  Sterimol/B2: 3.20853  Sterimol/B3: 4.19285
  Sterimol/B4: 11.1248  Sterimol/L: 17.8494 
 
 Surface and Volume Properties
  Accessible surface: 678.578  Positive charged surface: 492.067  Negative charged surface: 186.511  Volume: 371.25
  Hydrophobic surface: 512.508  Hydrophilic surface: 166.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.