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ENAMINE-ZINC03492478

MMsINC code: MMs01472095

Type: Neutral
Formula: C16H23N3O3S3
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CSC(=S)N(C)C)cc1
InChI:   InChI=1/C16H23N3O3S3/c1-18(2)16(23)24-12-15(20)17-13-6-8-14(9-7-13)25(21,22)19-10-4-3-5-11-19/h6-9H,3-5,10-12H2,1-2H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.4868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.576 g/mol  logS: -4.841  SlogP: 2.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286008  Sterimol/B1: 3.04268  Sterimol/B2: 4.18665  Sterimol/B3: 4.27674
  Sterimol/B4: 4.84348  Sterimol/L: 21.0971 
 
 Surface and Volume Properties
  Accessible surface: 657.711  Positive charged surface: 436.547  Negative charged surface: 221.164  Volume: 354.875
  Hydrophobic surface: 478.314  Hydrophilic surface: 179.397
 
 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.