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ENAMINE-ZINC00703689

 MMsINC code: MMs01235113
Type: Neutral
Formula: C21H25N3O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C21H25N3O4S2/c22-19(25)18-16-6-2-3-7-17(16)29-21(18)23-20(26)14-8-10-15(11-9-14)30(27,28)24-12-4-1-5-13-24/h8-11H,1-7,12-13H2,(H2,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.58 g/mol  logS: -5.32852  SlogP: 3.15264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398492  Sterimol/B1: 2.49666  Sterimol/B2: 3.11532  Sterimol/B3: 5.01829
  Sterimol/B4: 6.97314  Sterimol/L: 20.6202 
 
 Surface and Volume Properties
  Accessible surface: 690.452  Positive charged surface: 444.142  Negative charged surface: 246.309  Volume: 396
  Hydrophobic surface: 514.915  Hydrophilic surface: 175.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.