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CHEMDIV-ZINC06739065

 MMsINC code: MMs01007449
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)NC1CCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C17H21N3O3S2/c21-16(18-12-5-1-2-6-12)11-4-3-7-13(8-11)19-17-20-14-9-25(22,23)10-15(14)24-17/h3-4,7-8,12,14-15H,1-2,5-6,9-10H2,(H,18,21)(H,19,20)/t14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -4.24048  SlogP: 2.0393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468222  Sterimol/B1: 2.38302  Sterimol/B2: 2.74794  Sterimol/B3: 4.10962
  Sterimol/B4: 8.37882  Sterimol/L: 17.7886 
 
 Surface and Volume Properties
  Accessible surface: 616.304  Positive charged surface: 369.128  Negative charged surface: 247.176  Volume: 333
  Hydrophobic surface: 442.413  Hydrophilic surface: 173.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.