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ENAMINE-ZINC05017920

 MMsINC code: MMs01575375
Type: Neutral
Formula: C18H19N5O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)NCC(=O)Nc2cccc(C)c2C)[nH]n1
InChI:   InChI=1/C18H19N5O2S2/c1-11-5-3-6-13(12(11)2)20-15(24)9-19-16(25)10-27-18-21-17(22-23-18)14-7-4-8-26-14/h3-8H,9-10H2,1-2H3,(H,19,25)(H,20,24)(H,21,22,23)

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Potential Energy
Epot(MMFF94)=96.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.515 g/mol  logS: -6.71812  SlogP: 2.99704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107949  Sterimol/B1: 2.35433  Sterimol/B2: 3.53475  Sterimol/B3: 5.05137
  Sterimol/B4: 6.03001  Sterimol/L: 21.4662 
 
 Surface and Volume Properties
  Accessible surface: 685.558  Positive charged surface: 385.895  Negative charged surface: 299.663  Volume: 359
  Hydrophobic surface: 480.292  Hydrophilic surface: 205.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.