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NCID-ZINC05409826

 MMsINC code: MMs02459768
Type: Neutral
Formula: C23H27ClN2O5S
SMILES:   ClCCNC(=O)NC1C2=CC(=O)C(SC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1
InChI:   InChI=1/C23H27ClN2O5S/c1-29-18-11-13-5-7-16(26-23(28)25-10-9-24)15-12-17(27)19(32-4)8-6-14(15)20(13)22(31-3)21(18)30-2/h6,8,11-12,16H,5,7,9-10H2,1-4H3,(H2,25,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.997 g/mol  logS: -5.74855  SlogP: 3.70457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.242758  Sterimol/B1: 2.13526  Sterimol/B2: 4.06563  Sterimol/B3: 5.67842
  Sterimol/B4: 11.9915  Sterimol/L: 16.595 
 
 Surface and Volume Properties
  Accessible surface: 741.571  Positive charged surface: 505.683  Negative charged surface: 235.888  Volume: 430.125
  Hydrophobic surface: 524.725  Hydrophilic surface: 216.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.