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ENAMINE-ZINC04501095

 MMsINC code: MMs01543562
Type: Neutral
Formula: C16H20N4O3S2
SMILES:   S(CC(=O)N(C)C1CCS(=O)(=O)C1)c1nncn1-c1ccccc1C
InChI:   InChI=1/C16H20N4O3S2/c1-12-5-3-4-6-14(12)20-11-17-18-16(20)24-9-15(21)19(2)13-7-8-25(22,23)10-13/h3-6,11,13H,7-10H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.493 g/mol  logS: -4.01322  SlogP: 1.31332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711261  Sterimol/B1: 2.27307  Sterimol/B2: 3.54172  Sterimol/B3: 5.87559
  Sterimol/B4: 5.98733  Sterimol/L: 17.2635 
 
 Surface and Volume Properties
  Accessible surface: 614.203  Positive charged surface: 346.436  Negative charged surface: 267.767  Volume: 334.625
  Hydrophobic surface: 445.453  Hydrophilic surface: 168.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.