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NCID-ZINC05203263

 MMsINC code: MMs02448781
Type: Neutral
Formula: C23H29NO4S
SMILES:   S(CCCC)C1=CC=C2C(=CC1=O)C(N)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H29NO4S/c1-5-6-11-29-20-10-8-15-16(13-18(20)25)17(24)9-7-14-12-19(26-2)22(27-3)23(28-4)21(14)15/h8,10,12-13,17H,5-7,9,11,24H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.554 g/mol  logS: -5.70504  SlogP: 4.29557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0899422  Sterimol/B1: 3.23422  Sterimol/B2: 5.12899  Sterimol/B3: 5.36704
  Sterimol/B4: 7.17291  Sterimol/L: 18.7487 
 
 Surface and Volume Properties
  Accessible surface: 682.535  Positive charged surface: 526.523  Negative charged surface: 156.012  Volume: 403.5
  Hydrophobic surface: 541.328  Hydrophilic surface: 141.207
 
 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.