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PUBCHEM-ZINC04465498

 MMsINC code: MMs03122947
Type: Neutral
Formula: C23H23N5O3S
SMILES:   S=C(Nc1n(ncc1C(=O)N)-c1ccc(cc1C)C)NC(=O)\C=C/c1ccccc1OC
InChI:   InChI=1/C23H23N5O3S/c1-14-8-10-18(15(2)12-14)28-22(17(13-25-28)21(24)30)27-23(32)26-20(29)11-9-16-6-4-5-7-19(16)31-3/h4-13H,1-3H3,(H2,24,30)(H2,26,27,29,32)/b11-9-

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Potential Energy
Epot(MMFF94)=206.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.535 g/mol  logS: -6.72624  SlogP: 3.12304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164301  Sterimol/B1: 2.31185  Sterimol/B2: 3.18425  Sterimol/B3: 6.1607
  Sterimol/B4: 10.1743  Sterimol/L: 16.7549 
 
 Surface and Volume Properties
  Accessible surface: 712.56  Positive charged surface: 474.399  Negative charged surface: 238.16  Volume: 413.875
  Hydrophobic surface: 543.789  Hydrophilic surface: 168.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.