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CHEMDIV-ZINC05068324

 MMsINC code: MMs00986879
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCCC1C(=O)NCc1ccccc1
InChI:   InChI=1/C18H18N4O3S2/c23-18(19-12-13-6-2-1-3-7-13)15-9-5-11-22(15)27(24,25)16-10-4-8-14-17(16)21-26-20-14/h1-4,6-8,10,15H,5,9,11-12H2,(H,19,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=71.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -4.30104  SlogP: 2.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858344  Sterimol/B1: 3.13589  Sterimol/B2: 4.22682  Sterimol/B3: 4.73023
  Sterimol/B4: 6.36951  Sterimol/L: 17.4106 
 
 Surface and Volume Properties
  Accessible surface: 623.465  Positive charged surface: 379.115  Negative charged surface: 244.351  Volume: 347.75
  Hydrophobic surface: 449.036  Hydrophilic surface: 174.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.