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OTAVA-ZINC05376638

 MMsINC code: MMs02595961
Type: Neutral
Formula: C23H23N3OS
SMILES:   S\1\C(=C/c2c3c(n(c2)C)cccc3)\C(=O)N/C/1=N/c1ccc(cc1)CCCC
InChI:   InChI=1/C23H23N3OS/c1-3-4-7-16-10-12-18(13-11-16)24-23-25-22(27)21(28-23)14-17-15-26(2)20-9-6-5-8-19(17)20/h5-6,8-15H,3-4,7H2,1-2H3,(H,24,25,27)/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -7.21278  SlogP: 5.77167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168405  Sterimol/B1: 2.44765  Sterimol/B2: 3.96886  Sterimol/B3: 4.502
  Sterimol/B4: 6.0311  Sterimol/L: 22.0539 
 
 Surface and Volume Properties
  Accessible surface: 696.737  Positive charged surface: 437.385  Negative charged surface: 253.194  Volume: 382.875
  Hydrophobic surface: 558.115  Hydrophilic surface: 138.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.