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ENAMINE-ZINC03345302

 MMsINC code: MMs01385872
Type: Neutral
Formula: C23H32N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)CN1C(=O)C2(NC1=O)CCC(CC2)C)c1ccc(cc1)C(O
CC)=O
InChI:   InChI=1/C23H32N4O6S/c1-3-33-20(28)18-4-6-19(7-5-18)34(31,32)26-14-12-25(13-15-26)16-27-21(29)23(24-22(27)30)10-8-17(2)9-11-23/h4-7,17H,3,8-16H2,1-2H3,(H,24,30)/t17-,23+

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Potential Energy
Epot(MMFF94)=58.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.597 g/mol  logS: -4.18992  SlogP: 1.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582439  Sterimol/B1: 2.64628  Sterimol/B2: 2.8553  Sterimol/B3: 5.83469
  Sterimol/B4: 8.65897  Sterimol/L: 21.6972 
 
 Surface and Volume Properties
  Accessible surface: 769.745  Positive charged surface: 517.964  Negative charged surface: 251.782  Volume: 448.875
  Hydrophobic surface: 553.193  Hydrophilic surface: 216.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.