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NIH-ZINC00251722

 MMsINC code: MMs02520837
Type: Neutral
Formula: C18H31N3OS
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)CC(C)C)C
InChI:   InChI=1/C18H31N3OS/c1-5-20-8-10-21(11-9-20)18(16-7-6-12-23-16)15(4)19-17(22)13-14(2)3/h6-7,12,14-15,18H,5,8-11,13H2,1-4H3,(H,19,22)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.532 g/mol  logS: -3.17629  SlogP: 3.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181403  Sterimol/B1: 2.33372  Sterimol/B2: 3.97133  Sterimol/B3: 4.78442
  Sterimol/B4: 11.13  Sterimol/L: 14.0543 
 
 Surface and Volume Properties
  Accessible surface: 611.931  Positive charged surface: 443.42  Negative charged surface: 168.511  Volume: 349.25
  Hydrophobic surface: 517.051  Hydrophilic surface: 94.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02520838
NIH-ZINC00251722