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IFLAB-ZINC04315604

 MMsINC code: MMs02039683
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CCNC(=O)CCCc1ccccc1)c1[nH]c(cn1)-c1ccccc1
InChI:   InChI=1/C21H23N3OS/c25-20(13-7-10-17-8-3-1-4-9-17)22-14-15-26-21-23-16-19(24-21)18-11-5-2-6-12-18/h1-6,8-9,11-12,16H,7,10,13-15H2,(H,22,25)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.4065  SlogP: 4.30787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142302  Sterimol/B1: 3.13606  Sterimol/B2: 3.61714  Sterimol/B3: 3.61883
  Sterimol/B4: 4.38252  Sterimol/L: 25.1965 
 
 Surface and Volume Properties
  Accessible surface: 705.043  Positive charged surface: 436.298  Negative charged surface: 268.745  Volume: 366.375
  Hydrophobic surface: 575.599  Hydrophilic surface: 129.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.