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IBS-ZINC02399102

 MMsINC code: MMs01851216
Type: Neutral
Formula: C19H21N3OS2
SMILES:   s1c2CCCCc2c2c1nc(SCc1ccccc1)nc2NCCO
InChI:   InChI=1/C19H21N3OS2/c23-11-10-20-17-16-14-8-4-5-9-15(14)25-18(16)22-19(21-17)24-12-13-6-2-1-3-7-13/h1-3,6-7,23H,4-5,8-12H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.529 g/mol  logS: -6.9377  SlogP: 4.53294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412772  Sterimol/B1: 3.61648  Sterimol/B2: 3.62711  Sterimol/B3: 5.65105
  Sterimol/B4: 6.65951  Sterimol/L: 18.0546 
 
 Surface and Volume Properties
  Accessible surface: 645.42  Positive charged surface: 421.004  Negative charged surface: 218.709  Volume: 347
  Hydrophobic surface: 512.289  Hydrophilic surface: 133.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.