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ENAMINE-ZINC06542029

 MMsINC code: MMs01669468
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)CSC1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C19H20N4O3S2/c1-3-11(2)23-18(26)12-6-4-5-7-14(12)21-19(23)28-10-15(24)22-17-13(16(20)25)8-9-27-17/h4-9,11H,3,10H2,1-2H3,(H2,20,25)(H,22,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -6.20305  SlogP: 3.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434998  Sterimol/B1: 2.33265  Sterimol/B2: 2.76396  Sterimol/B3: 6.10882
  Sterimol/B4: 9.2708  Sterimol/L: 16.9896 
 
 Surface and Volume Properties
  Accessible surface: 657.146  Positive charged surface: 376.649  Negative charged surface: 280.497  Volume: 370.625
  Hydrophobic surface: 447.04  Hydrophilic surface: 210.106
 
 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.