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PUBCHEM-ZINC03925649

 MMsINC code: MMs03084719
Type: Neutral
Formula: C25H23N5O2S2
SMILES:   s1cccc1S(=O)(=O)N1Cc2cc(ccc2N(CC1Cc1ccccc1)Cc1[nH]cnc1)C#N
InChI:   InChI=1/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=177.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.624 g/mol  logS: -5.81294  SlogP: 4.69805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120892  Sterimol/B1: 2.52988  Sterimol/B2: 3.71246  Sterimol/B3: 4.21759
  Sterimol/B4: 11.4081  Sterimol/L: 15.0527 
 
 Surface and Volume Properties
  Accessible surface: 688.189  Positive charged surface: 373.843  Negative charged surface: 314.346  Volume: 438.875
  Hydrophobic surface: 511.933  Hydrophilic surface: 176.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.