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CHEMDIV-ZINC04971999

 MMsINC code: MMs00976722
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)c1c2ncccc2ccc1
InChI:   InChI=1/C23H25N3O3S/c1-17(18-7-3-2-4-8-18)25-23(27)20-12-15-26(16-13-20)30(28,29)21-11-5-9-19-10-6-14-24-22(19)21/h2-11,14,17,20H,12-13,15-16H2,1H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.46352  SlogP: 3.6084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548305  Sterimol/B1: 2.39466  Sterimol/B2: 3.0029  Sterimol/B3: 5.25608
  Sterimol/B4: 7.47546  Sterimol/L: 18.9492 
 
 Surface and Volume Properties
  Accessible surface: 684.736  Positive charged surface: 409.104  Negative charged surface: 270.823  Volume: 396.625
  Hydrophobic surface: 579.806  Hydrophilic surface: 104.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.