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NCID-ZINC01851367

 MMsINC code: MMs02371672
Type: Neutral
Formula: C10H11ClN2O3S2
SMILES:   Clc1cc(S)c(S(=O)(=O)N2CCNC2=O)cc1C
InChI:   InChI=1/C10H11ClN2O3S2/c1-6-4-9(8(17)5-7(6)11)18(15,16)13-3-2-12-10(13)14/h4-5,17H,2-3H2,1H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.794 g/mol  logS: -3.60687  SlogP: 1.65102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141354  Sterimol/B1: 2.3689  Sterimol/B2: 3.65604  Sterimol/B3: 4.26549
  Sterimol/B4: 6.23018  Sterimol/L: 12.3363 
 
 Surface and Volume Properties
  Accessible surface: 457.413  Positive charged surface: 247.687  Negative charged surface: 209.726  Volume: 238.875
  Hydrophobic surface: 316.675  Hydrophilic surface: 140.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.