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PUBCHEM-ZINC00960381

 MMsINC code: MMs02744504
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1cc(nc1N1CC(OC(C1)C)C)-c1cc(NC(=O)c2ccc(cc2)CC)ccc1
InChI:   InChI=1/C24H27N3O2S/c1-4-18-8-10-19(11-9-18)23(28)25-21-7-5-6-20(12-21)22-15-30-24(26-22)27-13-16(2)29-17(3)14-27/h5-12,15-17H,4,13-14H2,1-3H3,(H,25,28)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=154.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -7.08387  SlogP: 5.23837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206606  Sterimol/B1: 2.73125  Sterimol/B2: 3.80802  Sterimol/B3: 4.3241
  Sterimol/B4: 5.58247  Sterimol/L: 23.1231 
 
 Surface and Volume Properties
  Accessible surface: 734.585  Positive charged surface: 453.135  Negative charged surface: 281.45  Volume: 412.25
  Hydrophobic surface: 600.809  Hydrophilic surface: 133.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.