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ENAMINE-ZINC03305935

 MMsINC code: MMs01361130
Type: Neutral
Formula: C14H18N4O3S3
SMILES:   s1cccc1-c1nc(SCC(=O)N(CC)C2CCS(=O)(=O)C2)[nH]n1
InChI:   InChI=1/C14H18N4O3S3/c1-2-18(10-5-7-24(20,21)9-10)12(19)8-23-14-15-13(16-17-14)11-4-3-6-22-11/h3-4,6,10H,2,5,7-9H2,1H3,(H,15,16,17)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.521 g/mol  logS: -4.7703  SlogP: 1.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433083  Sterimol/B1: 2.40217  Sterimol/B2: 2.42577  Sterimol/B3: 4.68741
  Sterimol/B4: 7.76187  Sterimol/L: 18.529 
 
 Surface and Volume Properties
  Accessible surface: 614.254  Positive charged surface: 322.169  Negative charged surface: 292.085  Volume: 326
  Hydrophobic surface: 385.58  Hydrophilic surface: 228.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.