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PUBCHEM-ZINC06015118

 MMsINC code: MMs03489537
Type: Neutral
Formula: C23H34N4O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCN1CCOCC1)NCC(C)C
InChI:   InChI=1/C23H34N4O4S/c1-16(2)14-24-23(32)27(6-5-26-7-9-31-10-8-26)15-18-11-17-12-20(29-3)21(30-4)13-19(17)25-22(18)28/h11-13,16H,5-10,14-15H2,1-4H3,(H,24,32)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.615 g/mol  logS: -4.60704  SlogP: 2.204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11055  Sterimol/B1: 3.18892  Sterimol/B2: 4.83448  Sterimol/B3: 4.93671
  Sterimol/B4: 11.3544  Sterimol/L: 16.4813 
 
 Surface and Volume Properties
  Accessible surface: 721.872  Positive charged surface: 573.715  Negative charged surface: 148.157  Volume: 445.375
  Hydrophobic surface: 562.382  Hydrophilic surface: 159.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03489538
PUBCHEM-ZINC06015118