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PUBCHEM-ZINC06149755

 MMsINC code: MMs03566013
Type: Neutral
Formula: C23H34N4O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCN1CCOCC1)NCCCC
InChI:   InChI=1/C23H34N4O4S/c1-4-5-6-24-23(32)27(8-7-26-9-11-31-12-10-26)16-18-13-17-14-20(29-2)21(30-3)15-19(17)25-22(18)28/h13-15H,4-12,16H2,1-3H3,(H,24,32)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.615 g/mol  logS: -4.92049  SlogP: 2.3481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14623  Sterimol/B1: 2.3336  Sterimol/B2: 2.94712  Sterimol/B3: 7.20012
  Sterimol/B4: 10.2899  Sterimol/L: 17.629 
 
 Surface and Volume Properties
  Accessible surface: 759.657  Positive charged surface: 604.535  Negative charged surface: 155.122  Volume: 448.25
  Hydrophobic surface: 606.155  Hydrophilic surface: 153.502
 
 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


MMs03566014
PUBCHEM-ZINC06149755