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ENAMINE-ZINC03439630

 MMsINC code: MMs01443204
Type: Neutral
Formula: C21H25N5O4S3
SMILES:   s1cccc1-c1nnc(SC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C)n1CC
InChI:   InChI=1/C21H25N5O4S3/c1-3-26-19(18-5-4-14-31-18)23-24-21(26)32-15(2)20(27)22-16-6-8-17(9-7-16)33(28,29)25-10-12-30-13-11-25/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=100.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.66 g/mol  logS: -6.66463  SlogP: 3.4331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257671  Sterimol/B1: 2.41122  Sterimol/B2: 3.8796  Sterimol/B3: 4.35622
  Sterimol/B4: 6.81791  Sterimol/L: 24.2113 
 
 Surface and Volume Properties
  Accessible surface: 766.025  Positive charged surface: 457.818  Negative charged surface: 308.208  Volume: 440
  Hydrophobic surface: 569.332  Hydrophilic surface: 196.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.