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PUBCHEM-ZINC06228645

 MMsINC code: MMs03623695
Type: Neutral
Formula: C16H23N3O5S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CCCC(OC)=O
InChI:   InChI=1/C16H23N3O5S/c1-23-15(22)6-2-5-14(21)19(10-12-4-3-8-24-12)11-13(20)18-16-17-7-9-25-16/h7,9,12H,2-6,8,10-11H2,1H3,(H,17,18,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=64.5937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.442 g/mol  logS: -2.19372  SlogP: 1.4325  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0682354  Sterimol/B1: 3.53596  Sterimol/B2: 3.55492  Sterimol/B3: 3.90735
  Sterimol/B4: 9.78835  Sterimol/L: 18.606 
 
 Surface and Volume Properties
  Accessible surface: 657.205  Positive charged surface: 481.252  Negative charged surface: 175.954  Volume: 338.25
  Hydrophobic surface: 511.788  Hydrophilic surface: 145.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.