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CHEMDIV-ZINC04598429

 MMsINC code: MMs00939005
Type: Neutral
Formula: C18H23N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C18H23N3O3S2/c22-17(21-9-3-1-2-4-10-21)13-5-7-14(8-6-13)19-18-20-15-11-26(23,24)12-16(15)25-18/h5-8,15-16H,1-4,9-12H2,(H,19,20)/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.532 g/mol  logS: -4.13449  SlogP: 2.3831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576738  Sterimol/B1: 2.31295  Sterimol/B2: 2.95969  Sterimol/B3: 4.1865
  Sterimol/B4: 7.15268  Sterimol/L: 17.5149 
 
 Surface and Volume Properties
  Accessible surface: 613.591  Positive charged surface: 385.163  Negative charged surface: 228.428  Volume: 346.25
  Hydrophobic surface: 443.434  Hydrophilic surface: 170.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.