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ENAMINE-ZINC03238873

 MMsINC code: MMs01323557
Type: Neutral
Formula: C29H32N4O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(-n2c(C)c(cc2C)\C=C\2/c3c(NC/2=O)cccc
3)c(N2CCCC2)cc1
InChI:   InChI=1/C29H32N4O4S/c1-20-17-22(18-25-24-7-3-4-8-26(24)30-29(25)34)21(2)33(20)28-19-23(9-10-27(28)31-11-5-6-12-31)38(35,36)32-13-15-37-16-14-32/h3-4,7-10,17-19H,5-6,11-16H2,1-2H3,(H,30,34)/b25-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.665 g/mol  logS: -5.46538  SlogP: 4.20794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163961  Sterimol/B1: 2.0538  Sterimol/B2: 6.606  Sterimol/B3: 7.75802
  Sterimol/B4: 8.12586  Sterimol/L: 17.7156 
 
 Surface and Volume Properties
  Accessible surface: 795.984  Positive charged surface: 528.055  Negative charged surface: 267.929  Volume: 498
  Hydrophobic surface: 635.595  Hydrophilic surface: 160.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.