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ENAMINE-ZINC03366598

 MMsINC code: MMs01398985
Type: Neutral
Formula: C21H23Cl2N3O5S
SMILES:   Clc1cc(Cl)cnc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc(C)c(cc2)C)CC1
InChI:   InChI=1/C21H23Cl2N3O5S/c1-13-3-4-17(9-14(13)2)32(29,30)26-7-5-15(6-8-26)21(28)31-12-19(27)25-20-18(23)10-16(22)11-24-20/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=75.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.403 g/mol  logS: -5.48144  SlogP: 3.58784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864248  Sterimol/B1: 2.00326  Sterimol/B2: 3.59354  Sterimol/B3: 4.8819
  Sterimol/B4: 8.96503  Sterimol/L: 20.8656 
 
 Surface and Volume Properties
  Accessible surface: 757.815  Positive charged surface: 410.04  Negative charged surface: 347.774  Volume: 421.375
  Hydrophobic surface: 611.837  Hydrophilic surface: 145.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.