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ENAMINE-ZINC02637350

 MMsINC code: MMs01266553
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2N=C(SCC(=O)N3CCc4c(C3)cccc4)N(C)C(=O)c2c(CC)c1C
InChI:   InChI=1/C21H23N3O2S2/c1-4-16-13(2)28-19-18(16)20(26)23(3)21(22-19)27-12-17(25)24-10-9-14-7-5-6-8-15(14)11-24/h5-8H,4,9-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=59.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -6.10574  SlogP: 4.27646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363535  Sterimol/B1: 2.08513  Sterimol/B2: 4.92792  Sterimol/B3: 5.12233
  Sterimol/B4: 6.31339  Sterimol/L: 18.0678 
 
 Surface and Volume Properties
  Accessible surface: 674.524  Positive charged surface: 429.736  Negative charged surface: 244.788  Volume: 383
  Hydrophobic surface: 559.528  Hydrophilic surface: 114.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.