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IFLAB-ZINC04139227

 MMsINC code: MMs02021475
Type: Neutral
Formula: C19H29N3O3S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C19H29N3O3S/c1-14(20-18(23)19(24)21-15-6-3-2-4-7-15)17(16-8-5-13-26-16)22-9-11-25-12-10-22/h5,8,13-15,17H,2-4,6-7,9-12H2,1H3,(H,20,23)(H,21,24)/t14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=122.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.525 g/mol  logS: -3.49797  SlogP: 2.1705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723647  Sterimol/B1: 2.10138  Sterimol/B2: 3.36458  Sterimol/B3: 4.70745
  Sterimol/B4: 8.53676  Sterimol/L: 18.0549 
 
 Surface and Volume Properties
  Accessible surface: 645.396  Positive charged surface: 453.43  Negative charged surface: 191.966  Volume: 367.625
  Hydrophobic surface: 536.396  Hydrophilic surface: 109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02021476
IFLAB-ZINC04139227