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ENAMINE-ZINC03521661

 MMsINC code: MMs01489401
Type: Neutral
Formula: C20H28N4O3S
SMILES:   S(C(C(=O)NC(=O)NCC)C)C1=Nc2c(cccc2)C(=O)N1CCCCCC
InChI:   InChI=1/C20H28N4O3S/c1-4-6-7-10-13-24-18(26)15-11-8-9-12-16(15)22-20(24)28-14(3)17(25)23-19(27)21-5-2/h8-9,11-12,14H,4-7,10,13H2,1-3H3,(H2,21,23,25,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -6.26346  SlogP: 3.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436263  Sterimol/B1: 2.40581  Sterimol/B2: 2.59903  Sterimol/B3: 4.68084
  Sterimol/B4: 13.1804  Sterimol/L: 19.0035 
 
 Surface and Volume Properties
  Accessible surface: 726.377  Positive charged surface: 494.82  Negative charged surface: 231.557  Volume: 390.375
  Hydrophobic surface: 514.358  Hydrophilic surface: 212.019
 
 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.