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MAYBRIDGE-ZINC01038706

 MMsINC code: MMs02152877
Type: Neutral
Formula: C12H14ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)NNC(=O)C2N(CSC2)C(=O)C)cc1
InChI:   InChI=1/C12H14ClN3O4S2/c1-8(17)16-7-21-6-11(16)12(18)14-15-22(19,20)10-4-2-9(13)3-5-10/h2-5,11,15H,6-7H2,1H3,(H,14,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=89.8039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.846 g/mol  logS: -3.44444  SlogP: 0.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854968  Sterimol/B1: 2.91861  Sterimol/B2: 4.01332  Sterimol/B3: 4.10471
  Sterimol/B4: 5.90396  Sterimol/L: 15.7797 
 
 Surface and Volume Properties
  Accessible surface: 551.002  Positive charged surface: 250.121  Negative charged surface: 300.881  Volume: 288.875
  Hydrophobic surface: 354.606  Hydrophilic surface: 196.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.