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CHEMDIV-ZINC02922756

 MMsINC code: MMs00891636
Type: Neutral
Formula: C25H24N4O5S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(C)c1C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C25H24N4O5S/c1-4-34-19-12-8-6-10-17(19)28-23(31)22-15(2)21-24(35-22)26-14-29(25(21)32)13-20(30)27-16-9-5-7-11-18(16)33-3/h5-12,14H,4,13H2,1-3H3,(H,27,30)(H,28,31)

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Potential Energy
Epot(MMFF94)=132.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.556 g/mol  logS: -6.65453  SlogP: 4.47042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313325  Sterimol/B1: 1.969  Sterimol/B2: 2.91745  Sterimol/B3: 5.44239
  Sterimol/B4: 8.66131  Sterimol/L: 22.6689 
 
 Surface and Volume Properties
  Accessible surface: 795.279  Positive charged surface: 507.507  Negative charged surface: 287.772  Volume: 447.25
  Hydrophobic surface: 639.521  Hydrophilic surface: 155.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.