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CHEMBRIDGE-ZINC00646222

 MMsINC code: MMs00637807
Type: Neutral
Formula: C24H22N4O3S
SMILES:   s1c2N=CN(CC(=O)NCCc3ccccc3)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C24H22N4O3S/c1-16-20-23(32-21(16)22(30)27-18-10-6-3-7-11-18)26-15-28(24(20)31)14-19(29)25-13-12-17-8-4-2-5-9-17/h2-11,15H,12-14H2,1H3,(H,25,29)(H,27,30)

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Potential Energy
Epot(MMFF94)=90.8886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.531 g/mol  logS: -6.23207  SlogP: 3.78329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325732  Sterimol/B1: 2.26236  Sterimol/B2: 4.73557  Sterimol/B3: 5.63749
  Sterimol/B4: 5.76166  Sterimol/L: 23.4803 
 
 Surface and Volume Properties
  Accessible surface: 747.463  Positive charged surface: 432.566  Negative charged surface: 314.896  Volume: 412.75
  Hydrophobic surface: 607.408  Hydrophilic surface: 140.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.