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CHEMDIV-ZINC04778491

 MMsINC code: MMs00953176
Type: Neutral
Formula: C20H31N3O4S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C)CC(OCC)=O
InChI:   InChI=1/C20H31N3O4S/c1-5-27-16(24)10-15-11-28-20(21-15)23-19(26)17(12(2)3)22-18(25)14-8-6-13(4)7-9-14/h11-14,17H,5-10H2,1-4H3,(H,22,25)(H,21,23,26)/t13-,14+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=71.7936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -5.25473  SlogP: 3.15427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0738289  Sterimol/B1: 2.26262  Sterimol/B2: 4.90329  Sterimol/B3: 6.36785
  Sterimol/B4: 6.51624  Sterimol/L: 20.0178 
 
 Surface and Volume Properties
  Accessible surface: 722.51  Positive charged surface: 500.693  Negative charged surface: 221.817  Volume: 395.5
  Hydrophobic surface: 543.849  Hydrophilic surface: 178.661
 
 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.