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ENAMINE-ZINC03374255

 MMsINC code: MMs01403428
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2N=C(SCC(=O)N3CCc4c(C3)cccc4)N(CC)C(=O)c2c(C)c1C
InChI:   InChI=1/C21H23N3O2S2/c1-4-24-20(26)18-13(2)14(3)28-19(18)22-21(24)27-12-17(25)23-10-9-15-7-5-6-8-16(15)11-23/h5-8H,4,9-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -5.91773  SlogP: 4.41261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420624  Sterimol/B1: 2.07148  Sterimol/B2: 2.56885  Sterimol/B3: 4.97001
  Sterimol/B4: 9.90544  Sterimol/L: 17.1633 
 
 Surface and Volume Properties
  Accessible surface: 666.569  Positive charged surface: 407.757  Negative charged surface: 258.812  Volume: 384.125
  Hydrophobic surface: 560.747  Hydrophilic surface: 105.822
 
 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.