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CHEMBRIDGE-ZINC01911934

 MMsINC code: MMs00699924
Type: Neutral
Formula: C29H30N4O6S2
SMILES:   s1c2N=CN(CC(=O)Nc3sc4CC(CCc4c3C(OCC)=O)C)C(=O)c2c(C)c1C(=O)N
c1ccccc1OC
InChI:   InChI=1/C29H30N4O6S2/c1-5-39-29(37)23-17-11-10-15(2)12-20(17)40-27(23)32-21(34)13-33-14-30-26-22(28(33)36)16(3)24(41-26)25(35)31-18-8-6-7-9-19(18)38-4/h6-9,14-15H,5,10-13H2,1-4H3,(H,31,35)(H,32,34)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=135.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.713 g/mol  logS: -8.55492  SlogP: 5.43466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354569  Sterimol/B1: 2.33549  Sterimol/B2: 3.996  Sterimol/B3: 4.41499
  Sterimol/B4: 11.2627  Sterimol/L: 23.4649 
 
 Surface and Volume Properties
  Accessible surface: 931.538  Positive charged surface: 606.774  Negative charged surface: 324.764  Volume: 532.375
  Hydrophobic surface: 727.013  Hydrophilic surface: 204.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.