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NCID-ZINC05392838

 MMsINC code: MMs02458476
Type: Neutral
Formula: C18H20N2O3S
SMILES:   S1c2c(C(=O)c3cc(O)ccc13)c(NCCNCCO)ccc2C
InChI:   InChI=1/C18H20N2O3S/c1-11-2-4-14(20-7-6-19-8-9-21)16-17(23)13-10-12(22)3-5-15(13)24-18(11)16/h2-5,10,19-22H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -3.22112  SlogP: 2.39002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193692  Sterimol/B1: 2.46149  Sterimol/B2: 2.50427  Sterimol/B3: 2.91755
  Sterimol/B4: 10.366  Sterimol/L: 17.4781 
 
 Surface and Volume Properties
  Accessible surface: 604.789  Positive charged surface: 408.074  Negative charged surface: 196.714  Volume: 320.5
  Hydrophobic surface: 421.481  Hydrophilic surface: 183.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02458477
NCID-ZINC05392838