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CHEMDIV-ZINC06736801

 MMsINC code: MMs01004877
Type: Neutral
Formula: C19H27N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(CC(C)C)C(=O)N3CCCCC3)ccc2nc1C
InChI:   InChI=1/C19H27N3O3S2/c1-13(2)11-17(19(23)22-9-5-4-6-10-22)21-27(24,25)15-7-8-16-18(12-15)26-14(3)20-16/h7-8,12-13,17,21H,4-6,9-11H2,1-3H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.575 g/mol  logS: -4.28041  SlogP: 3.31022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14131  Sterimol/B1: 3.09788  Sterimol/B2: 4.82209  Sterimol/B3: 5.49178
  Sterimol/B4: 6.97141  Sterimol/L: 16.1457 
 
 Surface and Volume Properties
  Accessible surface: 635.438  Positive charged surface: 387.353  Negative charged surface: 248.086  Volume: 375.125
  Hydrophobic surface: 494.29  Hydrophilic surface: 141.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.