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ENAMINE-ZINC03229144

 MMsINC code: MMs01318058
Type: Neutral
Formula: C29H28N4O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OC(C(=O)NC=1C(=O)N(N(C)C
=1C)c1ccccc1)C)=O
InChI:   InChI=1/C29H28N4O6S/c1-19-26(28(35)33(31(19)3)23-12-5-4-6-13-23)30-27(34)20(2)39-29(36)22-11-9-14-24(18-22)40(37,38)32-17-16-21-10-7-8-15-25(21)32/h4-15,18,20H,16-17H2,1-3H3,(H,30,34)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=184.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.631 g/mol  logS: -6.64411  SlogP: 3.22457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930272  Sterimol/B1: 2.12969  Sterimol/B2: 4.31254  Sterimol/B3: 7.08348
  Sterimol/B4: 7.9306  Sterimol/L: 22.0159 
 
 Surface and Volume Properties
  Accessible surface: 874.914  Positive charged surface: 505.213  Negative charged surface: 369.701  Volume: 509.25
  Hydrophobic surface: 703.026  Hydrophilic surface: 171.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.