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CHEMDIV-ZINC06736804

 MMsINC code: MMs01004880
Type: Neutral
Formula: C18H25N3O4S2
SMILES:   s1c2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCOCC3)ccc2nc1C
InChI:   InChI=1/C18H25N3O4S2/c1-12(2)10-16(18(22)21-6-8-25-9-7-21)20-27(23,24)14-4-5-15-17(11-14)26-13(3)19-15/h4-5,11-12,16,20H,6-10H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.547 g/mol  logS: -3.81774  SlogP: 2.15652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225843  Sterimol/B1: 2.41937  Sterimol/B2: 4.47408  Sterimol/B3: 5.66501
  Sterimol/B4: 7.45303  Sterimol/L: 16.163 
 
 Surface and Volume Properties
  Accessible surface: 615.338  Positive charged surface: 385.741  Negative charged surface: 229.597  Volume: 368.375
  Hydrophobic surface: 457.941  Hydrophilic surface: 157.397
 
 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.