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ASINEX-ZINC01379356

 MMsINC code: MMs00252006
Type: Neutral
Formula: C17H25N3O2S
SMILES:   s1cccc1CNC(=O)C1N(CCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C17H25N3O2S/c21-16(18-12-14-8-5-11-23-14)15-9-4-10-20(15)17(22)19-13-6-2-1-3-7-13/h5,8,11,13,15H,1-4,6-7,9-10,12H2,(H,18,21)(H,19,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.472 g/mol  logS: -3.269  SlogP: 3.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583344  Sterimol/B1: 3.23926  Sterimol/B2: 3.24356  Sterimol/B3: 3.69907
  Sterimol/B4: 8.01026  Sterimol/L: 17.4982 
 
 Surface and Volume Properties
  Accessible surface: 611.841  Positive charged surface: 423.011  Negative charged surface: 188.83  Volume: 326.625
  Hydrophobic surface: 551.275  Hydrophilic surface: 60.566
 
 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.