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ENAMINE-ZINC03535157

 MMsINC code: MMs01495823
Type: Neutral
Formula: C19H26N4O5S
SMILES:   s1c(ccc1C)C(OCC(=O)N(CCCC)C=1C(=O)NC(=O)N(CCC)C=1N)=O
InChI:   InChI=1/C19H26N4O5S/c1-4-6-10-22(14(24)11-28-18(26)13-8-7-12(3)29-13)15-16(20)23(9-5-2)19(27)21-17(15)25/h7-8H,4-6,9-11,20H2,1-3H3,(H,21,25,27)

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Potential Energy
Epot(MMFF94)=62.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.506 g/mol  logS: -4.35462  SlogP: 1.93162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820144  Sterimol/B1: 2.40134  Sterimol/B2: 4.03028  Sterimol/B3: 4.63291
  Sterimol/B4: 11.6821  Sterimol/L: 18.662 
 
 Surface and Volume Properties
  Accessible surface: 717.235  Positive charged surface: 439.448  Negative charged surface: 277.787  Volume: 385.625
  Hydrophobic surface: 471.339  Hydrophilic surface: 245.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.