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NIH-ZINC00251734

 MMsINC code: MMs02520839
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2127 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: 0.0660345  Sterimol/B1: 2.21505  Sterimol/B2: 2.93395  Sterimol/B3: 4.16465
  Sterimol/B4: 9.09205  Sterimol/L: 17.5246 
 
 Surface and Volume Properties
  Accessible surface: 619.912  Positive charged surface: 448.023  Negative charged surface: 171.888  Volume: 354
  Hydrophobic surface: 517.041  Hydrophilic surface: 102.871
 
 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


MMs02520840
NIH-ZINC00251734