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PUBCHEM-ZINC06193313

 MMsINC code: MMs03593537
Type: Neutral
Formula: C24H36N4O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCN(CC)CC)NCC1OCCC1
InChI:   InChI=1/C24H36N4O4S/c1-5-27(6-2)9-10-28(24(33)25-15-19-8-7-11-32-19)16-18-12-17-13-21(30-3)22(31-4)14-20(17)26-23(18)29/h12-14,19H,5-11,15-16H2,1-4H3,(H,25,33)(H,26,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.642 g/mol  logS: -4.93425  SlogP: 2.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135971  Sterimol/B1: 2.11517  Sterimol/B2: 3.53963  Sterimol/B3: 6.05876
  Sterimol/B4: 12.3912  Sterimol/L: 16.9646 
 
 Surface and Volume Properties
  Accessible surface: 802.346  Positive charged surface: 622.981  Negative charged surface: 179.365  Volume: 465.25
  Hydrophobic surface: 628.845  Hydrophilic surface: 173.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs03593538
PUBCHEM-ZINC06193313