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NANOSIN-ZINC04417366

 MMsINC code: MMs02205980
Type: Neutral
Formula: C17H17Cl2N3O3S2
SMILES:   ClC(Cl)=CC1C(C)(C)C1C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H17Cl2N3O3S2/c1-17(2)12(9-13(18)19)14(17)15(23)21-10-3-5-11(6-4-10)27(24,25)22-16-20-7-8-26-16/h3-9,12,14H,1-2H3,(H,20,22)(H,21,23)/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=69.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.379 g/mol  logS: -5.77208  SlogP: 4.5825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652978  Sterimol/B1: 2.46417  Sterimol/B2: 3.84864  Sterimol/B3: 5.13851
  Sterimol/B4: 6.29717  Sterimol/L: 18.2508 
 
 Surface and Volume Properties
  Accessible surface: 664.884  Positive charged surface: 310  Negative charged surface: 354.885  Volume: 367.375
  Hydrophobic surface: 511.451  Hydrophilic surface: 153.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.