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IFLAB-ZINC00251840

 MMsINC code: MMs01977936
Type: Neutral
Formula: C14H25N3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NS(=O)(=O)C)C
InChI:   InChI=1/C14H25N3O2S2/c1-4-16-7-9-17(10-8-16)14(13-6-5-11-20-13)12(2)15-21(3,18)19/h5-6,11-12,14-15H,4,7-10H2,1-3H3/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.505 g/mol  logS: -1.57261  SlogP: 1.4599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101325  Sterimol/B1: 3.4312  Sterimol/B2: 4.05235  Sterimol/B3: 4.58214
  Sterimol/B4: 6.2807  Sterimol/L: 15.3146 
 
 Surface and Volume Properties
  Accessible surface: 550.399  Positive charged surface: 348.135  Negative charged surface: 202.264  Volume: 309.5
  Hydrophobic surface: 434.506  Hydrophilic surface: 115.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01977937
IFLAB-ZINC00251840