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PUBCHEM-ZINC03797930

 MMsINC code: MMs03076502
Type: Neutral
Formula: C25H23N5O2S
SMILES:   S(CCCn1cc(c2c1cccc2)C1=C(c2c3c(n(c2)C)cccc3)C(=O)NC1=O)C(N)=
N
InChI:   InChI=1/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.558 g/mol  logS: -6.45681  SlogP: 4.34257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214755  Sterimol/B1: 2.01913  Sterimol/B2: 4.99194  Sterimol/B3: 7.5141
  Sterimol/B4: 9.09444  Sterimol/L: 17.1148 
 
 Surface and Volume Properties
  Accessible surface: 743.574  Positive charged surface: 458.63  Negative charged surface: 280.756  Volume: 430.875
  Hydrophobic surface: 452.197  Hydrophilic surface: 291.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.