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FDA-ZINC03647770

 MMsINC code: MMs01725853
Type: Neutral
Formula: C13H18ClN3O4S2
SMILES:   Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)CC1CCCC1
InChI:   InChI=1/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.889 g/mol  logS: -4.49761  SlogP: 1.5976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103951  Sterimol/B1: 2.37652  Sterimol/B2: 3.8752  Sterimol/B3: 4.87685
  Sterimol/B4: 6.3922  Sterimol/L: 15.5949 
 
 Surface and Volume Properties
  Accessible surface: 548.659  Positive charged surface: 303.717  Negative charged surface: 244.942  Volume: 298.625
  Hydrophobic surface: 312.081  Hydrophilic surface: 236.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01725854
FDA-ZINC03647770