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NCID-ZINC03916162

 MMsINC code: MMs02381890
Type: Neutral
Formula: C21H29ClN4O8S
SMILES:   Clc1ccc(N(O)C(SCC(NC(=O)CCC(N)C(OCC)=O)C(=O)NCC(OCC)=O)=O)cc
1
InChI:   InChI=1/C21H29ClN4O8S/c1-3-33-18(28)11-24-19(29)16(25-17(27)10-9-15(23)20(30)34-4-2)12-35-21(31)26(32)14-7-5-13(22)6-8-14/h5-8,15-16,32H,3-4,9-12,23H2,1-2H3,(H,24,29)(H,25,27)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=124.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.002 g/mol  logS: -4.76344  SlogP: 1.2235  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0698083  Sterimol/B1: 2.13525  Sterimol/B2: 4.10959  Sterimol/B3: 5.0356
  Sterimol/B4: 16.5937  Sterimol/L: 21.4663 
 
 Surface and Volume Properties
  Accessible surface: 908.969  Positive charged surface: 550.273  Negative charged surface: 358.696  Volume: 467.875
  Hydrophobic surface: 563.582  Hydrophilic surface: 345.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.