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CHEMDIV-ZINC04778522

 MMsINC code: MMs00953191
Type: Neutral
Formula: C19H29N3O4S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)C1CCCCC1)C(C)C)CC(OCC)=O
InChI:   InChI=1/C19H29N3O4S/c1-4-26-15(23)10-14-11-27-19(20-14)22-18(25)16(12(2)3)21-17(24)13-8-6-5-7-9-13/h11-13,16H,4-10H2,1-3H3,(H,21,24)(H,20,22,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=57.4677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.524 g/mol  logS: -4.73951  SlogP: 2.90827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0619651  Sterimol/B1: 2.47247  Sterimol/B2: 3.73779  Sterimol/B3: 5.49005
  Sterimol/B4: 7.42989  Sterimol/L: 21.2281 
 
 Surface and Volume Properties
  Accessible surface: 699.427  Positive charged surface: 484.696  Negative charged surface: 214.73  Volume: 379.625
  Hydrophobic surface: 525.284  Hydrophilic surface: 174.143
 
 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.