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PUBCHEM-ZINC06816592

 MMsINC code: MMs03867035
Type: Ionized
Formula: C18H21N2O4S+
SMILES:   S1c2c(N(c3c1cccc3)CC1OC(O)C(O)C([NH3+])C1O)cccc2
InChI:   InChI=1/C18H20N2O4S/c19-15-16(21)12(24-18(23)17(15)22)9-20-10-5-1-3-7-13(10)25-14-8-4-2-6-11(14)20/h1-8,12,15-18,21-23H,9,19H2/p+1/t12-,15-,16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -2.97176  SlogP: 0.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182226  Sterimol/B1: 2.35821  Sterimol/B2: 3.2739  Sterimol/B3: 4.59056
  Sterimol/B4: 9.53525  Sterimol/L: 13.8162 
 
 Surface and Volume Properties
  Accessible surface: 555.126  Positive charged surface: 367.443  Negative charged surface: 187.683  Volume: 328
  Hydrophobic surface: 366.15  Hydrophilic surface: 188.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03867034
PUBCHEM-ZINC06816592