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IBS-ZINC02395534

 MMsINC code: MMs01850096
Type: Neutral
Formula: C25H20ClN3O4S
SMILES:   Clc1ccc(N2C(=O)c3c4CCCc4sc3N(CC(=O)Nc3ccc(cc3)C(=O)C)C2=O)cc
1
InChI:   InChI=1/C25H20ClN3O4S/c1-14(30)15-5-9-17(10-6-15)27-21(31)13-28-24-22(19-3-2-4-20(19)34-24)23(32)29(25(28)33)18-11-7-16(26)8-12-18/h5-12H,2-4,13H2,1H3,(H,27,31)

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Potential Energy
Epot(MMFF94)=140.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.971 g/mol  logS: -7.13137  SlogP: 5.31824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969949  Sterimol/B1: 3.06074  Sterimol/B2: 5.45938  Sterimol/B3: 6.93043
  Sterimol/B4: 8.628  Sterimol/L: 17.7022 
 
 Surface and Volume Properties
  Accessible surface: 755.194  Positive charged surface: 411.313  Negative charged surface: 343.88  Volume: 432.25
  Hydrophobic surface: 625.316  Hydrophilic surface: 129.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.