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ENAMINE-ZINC02664276

 MMsINC code: MMs01284241
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)Nc1cc2CCCc2cc1)C
InChI:   InChI=1/C18H18N4O3S2/c1-11(18(23)19-14-9-8-12-4-2-5-13(12)10-14)22-27(24,25)16-7-3-6-15-17(16)21-26-20-15/h3,6-11,22H,2,4-5H2,1H3,(H,19,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=92.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -5.41727  SlogP: 2.48544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352442  Sterimol/B1: 2.31911  Sterimol/B2: 4.96212  Sterimol/B3: 4.96634
  Sterimol/B4: 5.51791  Sterimol/L: 18.6303 
 
 Surface and Volume Properties
  Accessible surface: 609.112  Positive charged surface: 358.471  Negative charged surface: 250.641  Volume: 342.375
  Hydrophobic surface: 397.135  Hydrophilic surface: 211.977
 
 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.