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ENAMINE-ZINC06586100

 MMsINC code: MMs01678266
Type: Neutral
Formula: C19H25N3O5S
SMILES:   s1cc(nc1C(C(=O)CN1C(=O)C2(NC1=O)CCC(CC2)C)C(OCC)=O)C
InChI:   InChI=1/C19H25N3O5S/c1-4-27-16(24)14(15-20-12(3)10-28-15)13(23)9-22-17(25)19(21-18(22)26)7-5-11(2)6-8-19/h10-11,14H,4-9H2,1-3H3,(H,21,26)/t11-,14-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=26.1161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -3.80635  SlogP: 2.16802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579216  Sterimol/B1: 2.37992  Sterimol/B2: 3.52242  Sterimol/B3: 4.08746
  Sterimol/B4: 9.22444  Sterimol/L: 18.2792 
 
 Surface and Volume Properties
  Accessible surface: 677.944  Positive charged surface: 439.027  Negative charged surface: 238.917  Volume: 370.875
  Hydrophobic surface: 499.715  Hydrophilic surface: 178.229
 
 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.