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ENAMINE-ZINC05977902

 MMsINC code: MMs01649328
Type: Neutral
Formula: C15H18ClN5O3S2
SMILES:   Clc1ccccc1-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1N
InChI:   InChI=1/C15H18ClN5O3S2/c1-20(10-6-7-26(23,24)9-10)13(22)8-25-15-19-18-14(21(15)17)11-4-2-3-5-12(11)16/h2-5,10H,6-9,17H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=78.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.926 g/mol  logS: -5.53476  SlogP: 1.0499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291384  Sterimol/B1: 2.51562  Sterimol/B2: 3.40907  Sterimol/B3: 4.31757
  Sterimol/B4: 5.37137  Sterimol/L: 20.5892 
 
 Surface and Volume Properties
  Accessible surface: 641.229  Positive charged surface: 327.853  Negative charged surface: 313.376  Volume: 344.875
  Hydrophobic surface: 410.365  Hydrophilic surface: 230.864
 
 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.