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CHEMDIV-ZINC04763469

 MMsINC code: MMs00949728
Type: Neutral
Formula: C24H21ClN4O3S
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)Cc2ccc(N3C(=O)c4sccc4NC3=O)cc2)cc1
InChI:   InChI=1/C24H21ClN4O3S/c25-17-3-7-18(8-4-17)27-10-12-28(13-11-27)21(30)15-16-1-5-19(6-2-16)29-23(31)22-20(9-14-33-22)26-24(29)32/h1-9,14H,10-13,15H2,(H,26,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.976 g/mol  logS: -6.16893  SlogP: 4.48507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360222  Sterimol/B1: 2.34357  Sterimol/B2: 3.21695  Sterimol/B3: 5.09573
  Sterimol/B4: 6.34563  Sterimol/L: 24.0467 
 
 Surface and Volume Properties
  Accessible surface: 739.486  Positive charged surface: 395.894  Negative charged surface: 343.592  Volume: 422.125
  Hydrophobic surface: 605.719  Hydrophilic surface: 133.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.