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CHEMDIV-ZINC04193181

 MMsINC code: MMs00931971
Type: Neutral
Formula: C18H23N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NC1CCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C18H23N3O3S2/c22-17(19-13-4-2-1-3-5-13)12-6-8-14(9-7-12)20-18-21-15-10-26(23,24)11-16(15)25-18/h6-9,13,15-16H,1-5,10-11H2,(H,19,22)(H,20,21)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=70.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.532 g/mol  logS: -4.7557  SlogP: 2.4294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276312  Sterimol/B1: 2.62966  Sterimol/B2: 2.64371  Sterimol/B3: 3.94472
  Sterimol/B4: 7.14982  Sterimol/L: 19.6668 
 
 Surface and Volume Properties
  Accessible surface: 645.209  Positive charged surface: 393.528  Negative charged surface: 251.681  Volume: 347.875
  Hydrophobic surface: 460.241  Hydrophilic surface: 184.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.