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NCID-ZINC05158828

 MMsINC code: MMs02444734
Type: Ionized
Formula: C19H24NO2S2+
SMILES:   S1CCSC12C1Oc3c4C15C(C([NH2+]CC5)Cc4ccc3OC)CC2
InChI:   InChI=1/C19H23NO2S2/c1-21-14-3-2-11-10-13-12-4-5-19(23-8-9-24-19)17-18(12,6-7-20-13)15(11)16(14)22-17/h2-3,12-13,17,20H,4-10H2,1H3/p+1/t12-,13-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -4.51293  SlogP: 2.17207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202543  Sterimol/B1: 2.78582  Sterimol/B2: 3.58087  Sterimol/B3: 4.36953
  Sterimol/B4: 8.93357  Sterimol/L: 12.4264 
 
 Surface and Volume Properties
  Accessible surface: 537.501  Positive charged surface: 417.959  Negative charged surface: 119.542  Volume: 334.125
  Hydrophobic surface: 427.606  Hydrophilic surface: 109.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02444733
NCID-ZINC05158828