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NIH-ZINC01136173

 MMsINC code: MMs02523084
Type: Neutral
Formula: C16H19N3O3S2
SMILES:   s1ccnc1NC(=O)c1cc(S(=O)(=O)N2CCC(CC2)C)ccc1
InChI:   InChI=1/C16H19N3O3S2/c1-12-5-8-19(9-6-12)24(21,22)14-4-2-3-13(11-14)15(20)18-16-17-7-10-23-16/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -4.00917  SlogP: 2.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427958  Sterimol/B1: 2.53432  Sterimol/B2: 3.12594  Sterimol/B3: 5.01591
  Sterimol/B4: 7.1177  Sterimol/L: 18.4176 
 
 Surface and Volume Properties
  Accessible surface: 591.32  Positive charged surface: 354.706  Negative charged surface: 236.614  Volume: 320.5
  Hydrophobic surface: 446.82  Hydrophilic surface: 144.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.