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CHEMDIV-ZINC04034946

 MMsINC code: MMs00923455
Type: Neutral
Formula: C18H21N3O4S2
SMILES:   s1ccnc1NC(=O)CCS(=O)(=O)c1cc2CC(N(c2cc1)C(=O)CC)C
InChI:   InChI=1/C18H21N3O4S2/c1-3-17(23)21-12(2)10-13-11-14(4-5-15(13)21)27(24,25)9-6-16(22)20-18-19-7-8-26-18/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,19,20,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.515 g/mol  logS: -3.6916  SlogP: 2.63317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715291  Sterimol/B1: 2.40385  Sterimol/B2: 4.57428  Sterimol/B3: 5.05968
  Sterimol/B4: 7.83775  Sterimol/L: 19.7737 
 
 Surface and Volume Properties
  Accessible surface: 653.719  Positive charged surface: 396.486  Negative charged surface: 257.233  Volume: 356.625
  Hydrophobic surface: 456.572  Hydrophilic surface: 197.147
 
 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.