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ASINEX-ZINC04971262

 MMsINC code: MMs00418916
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N(CC1CCC=CC1)CCN1CCOCC1
InChI:   InChI=1/C21H29N3O2S/c1-22-18-7-14-27-20(18)15-19(22)21(25)24(16-17-5-3-2-4-6-17)9-8-23-10-12-26-13-11-23/h2-3,7,14-15,17H,4-6,8-13,16H2,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -2.58382  SlogP: 3.7297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984856  Sterimol/B1: 2.18442  Sterimol/B2: 2.68632  Sterimol/B3: 4.90235
  Sterimol/B4: 10.2402  Sterimol/L: 16.9007 
 
 Surface and Volume Properties
  Accessible surface: 650.602  Positive charged surface: 470.389  Negative charged surface: 180.213  Volume: 380
  Hydrophobic surface: 579.788  Hydrophilic surface: 70.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00418917
ASINEX-ZINC04971262