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ENAMINE-ZINC06292115

 MMsINC code: MMs01660562
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CSc1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C19H20N4O2S2/c1-10-6-7-12-13(8-10)22-19(21-12)26-9-15(24)23-18-16(17(20)25)11-4-2-3-5-14(11)27-18/h6-8H,2-5,9H2,1H3,(H2,20,25)(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -7.20401  SlogP: 3.64126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115553  Sterimol/B1: 2.93844  Sterimol/B2: 3.20028  Sterimol/B3: 3.33422
  Sterimol/B4: 6.49842  Sterimol/L: 20.7269 
 
 Surface and Volume Properties
  Accessible surface: 676.142  Positive charged surface: 425.943  Negative charged surface: 250.199  Volume: 360.875
  Hydrophobic surface: 457.031  Hydrophilic surface: 219.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.