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PUBCHEM-ZINC00607950

 MMsINC code: MMs02711689
Type: Neutral
Formula: C13H20ClN3O4S2
SMILES:   Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C(C(CC)C)C
InChI:   InChI=1/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19)/t7-,8-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.7989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.905 g/mol  logS: -4.2862  SlogP: 1.6995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13225  Sterimol/B1: 3.69052  Sterimol/B2: 3.98489  Sterimol/B3: 4.03518
  Sterimol/B4: 4.92611  Sterimol/L: 15.71 
 
 Surface and Volume Properties
  Accessible surface: 544.569  Positive charged surface: 280.619  Negative charged surface: 263.95  Volume: 305.875
  Hydrophobic surface: 265.208  Hydrophilic surface: 279.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02711690
PUBCHEM-ZINC00607950