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ENAMINE-ZINC04997289

 MMsINC code: MMs01573831
Type: Neutral
Formula: C15H18N4O3S3
SMILES:   s1c(nnc1SCC(=O)NC1CCS(=O)(=O)C1)NCc1ccccc1
InChI:   InChI=1/C15H18N4O3S3/c20-13(17-12-6-7-25(21,22)10-12)9-23-15-19-18-14(24-15)16-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,18)(H,17,20)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.532 g/mol  logS: -5.14494  SlogP: 1.812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208275  Sterimol/B1: 3.4204  Sterimol/B2: 3.51732  Sterimol/B3: 3.772
  Sterimol/B4: 4.3568  Sterimol/L: 22.684 
 
 Surface and Volume Properties
  Accessible surface: 662.928  Positive charged surface: 344.647  Negative charged surface: 318.281  Volume: 339.125
  Hydrophobic surface: 435.233  Hydrophilic surface: 227.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.