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FDA-ZINC01846151

 MMsINC code: MMs01725688
Type: Ionized
Formula: C15H22N3O2S3+
SMILES:   s1c(ccc1C(=O)N)-c1nc(sc1)SCC(O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/p+1/t9-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=24.0305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.558 g/mol  logS: -4.82206  SlogP: 1.7854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292084  Sterimol/B1: 2.30122  Sterimol/B2: 3.66298  Sterimol/B3: 4.89658
  Sterimol/B4: 7.85735  Sterimol/L: 19.1325 
 
 Surface and Volume Properties
  Accessible surface: 641.535  Positive charged surface: 365.768  Negative charged surface: 275.767  Volume: 340.375
  Hydrophobic surface: 387.458  Hydrophilic surface: 254.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01725687
FDA-ZINC01846151