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ENAMINE-ZINC03449810

 MMsINC code: MMs01449698
Type: Neutral
Formula: C16H19Cl2N5O3S2
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(=O)N(CC)C2CCS(=O)(=O)C2)n1N
InChI:   InChI=1/C16H19Cl2N5O3S2/c1-2-22(11-5-6-28(25,26)9-11)14(24)8-27-16-21-20-15(23(16)19)12-4-3-10(17)7-13(12)18/h3-4,7,11H,2,5-6,8-9,19H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=78.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.398 g/mol  logS: -6.59626  SlogP: 2.0934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343409  Sterimol/B1: 2.47868  Sterimol/B2: 3.47416  Sterimol/B3: 3.77029
  Sterimol/B4: 8.06145  Sterimol/L: 21.1407 
 
 Surface and Volume Properties
  Accessible surface: 675.576  Positive charged surface: 311.199  Negative charged surface: 364.377  Volume: 373.5
  Hydrophobic surface: 442.6  Hydrophilic surface: 232.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.