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CHEMDIV-ZINC02601569

 MMsINC code: MMs00883387
Type: Neutral
Formula: C19H30N2O2S
SMILES:   s1cccc1CNC(=O)C(NC(=O)C1CCC(CC1)C)CC(C)C
InChI:   InChI=1/C19H30N2O2S/c1-13(2)11-17(19(23)20-12-16-5-4-10-24-16)21-18(22)15-8-6-14(3)7-9-15/h4-5,10,13-15,17H,6-9,11-12H2,1-3H3,(H,20,23)(H,21,22)/t14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.527 g/mol  logS: -5.43941  SlogP: 3.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101673  Sterimol/B1: 2.06601  Sterimol/B2: 4.13955  Sterimol/B3: 6.05196
  Sterimol/B4: 6.80937  Sterimol/L: 17.2604 
 
 Surface and Volume Properties
  Accessible surface: 627.688  Positive charged surface: 410.703  Negative charged surface: 216.985  Volume: 358.875
  Hydrophobic surface: 520.325  Hydrophilic surface: 107.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.