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NIH-ZINC00251822

 MMsINC code: MMs02520855
Type: Neutral
Formula: C14H25N3O2S2
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NS(=O)(=O)CC)C
InChI:   InChI=1/C14H25N3O2S2/c1-4-21(18,19)15-12(2)14(13-6-5-11-20-13)17-9-7-16(3)8-10-17/h5-6,11-12,14-15H,4,7-10H2,1-3H3/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0422 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: 0.22969  Sterimol/B1: 2.49073  Sterimol/B2: 3.00218  Sterimol/B3: 5.77049
  Sterimol/B4: 7.38238  Sterimol/L: 14.1857 
 
 Surface and Volume Properties
  Accessible surface: 536.568  Positive charged surface: 363.793  Negative charged surface: 172.775  Volume: 311.5
  Hydrophobic surface: 421.922  Hydrophilic surface: 114.646
 
 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


MMs02520856
NIH-ZINC00251822