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ENAMINE-ZINC06843064

 MMsINC code: MMs01703564
Type: Neutral
Formula: C15H18N4O3S3
SMILES:   s1cccc1-c1nc(SCC(=O)N(C2CC2)C2CCS(=O)(=O)C2)[nH]n1
InChI:   InChI=1/C15H18N4O3S3/c20-13(19(10-3-4-10)11-5-7-25(21,22)9-11)8-24-15-16-14(17-18-15)12-2-1-6-23-12/h1-2,6,10-11H,3-5,7-9H2,(H,16,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=74.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.532 g/mol  logS: -4.99547  SlogP: 1.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415729  Sterimol/B1: 3.56457  Sterimol/B2: 3.57183  Sterimol/B3: 4.30932
  Sterimol/B4: 6.31414  Sterimol/L: 18.5856 
 
 Surface and Volume Properties
  Accessible surface: 622.575  Positive charged surface: 315.569  Negative charged surface: 307.006  Volume: 336.375
  Hydrophobic surface: 377.546  Hydrophilic surface: 245.029
 
 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.