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PUBCHEM-ZINC04572686

 MMsINC code: MMs03136172
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1c2c(ccc1)cccc2)CC1CCCCC1
InChI:   InChI=1/C23H25N3O2S/c27-21(25-23-24-13-14-29-23)16-26(15-17-7-2-1-3-8-17)22(28)20-12-6-10-18-9-4-5-11-19(18)20/h4-6,9-14,17H,1-3,7-8,15-16H2,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.94507  SlogP: 4.9575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169971  Sterimol/B1: 2.32924  Sterimol/B2: 3.32409  Sterimol/B3: 6.36834
  Sterimol/B4: 8.9971  Sterimol/L: 17.3579 
 
 Surface and Volume Properties
  Accessible surface: 663.711  Positive charged surface: 417.111  Negative charged surface: 240.058  Volume: 390.5
  Hydrophobic surface: 575.094  Hydrophilic surface: 88.617
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.