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ENAMINE-ZINC02620543

 MMsINC code: MMs01255049
Type: Neutral
Formula: C21H29N3O5S2
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CCNS(=O)(=O)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C21H29N3O5S2/c1-5-24(6-2)31(28,29)19-11-8-18(9-12-19)23-21(25)13-14-22-30(26,27)20-10-7-16(3)17(4)15-20/h7-12,15,22H,5-6,13-14H2,1-4H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.611 g/mol  logS: -4.61703  SlogP: 2.64104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481747  Sterimol/B1: 3.28305  Sterimol/B2: 3.87297  Sterimol/B3: 5.09311
  Sterimol/B4: 6.62086  Sterimol/L: 20.4509 
 
 Surface and Volume Properties
  Accessible surface: 758.989  Positive charged surface: 446.503  Negative charged surface: 312.486  Volume: 424.375
  Hydrophobic surface: 537.4  Hydrophilic surface: 221.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.