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PUBCHEM-ZINC06239440

 MMsINC code: MMs03630669
Type: Neutral
Formula: C27H34N4O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)Cc1ccccc1)NCCCN1CCOCC1
InChI:   InChI=1/C27H34N4O4S/c1-33-24-16-21-15-22(26(32)29-23(21)17-25(24)34-2)19-31(18-20-7-4-3-5-8-20)27(36)28-9-6-10-30-11-13-35-14-12-30/h3-5,7-8,15-17H,6,9-14,18-19H2,1-2H3,(H,28,36)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.659 g/mol  logS: -5.84596  SlogP: 3.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736369  Sterimol/B1: 2.41101  Sterimol/B2: 2.49197  Sterimol/B3: 6.85051
  Sterimol/B4: 12.2846  Sterimol/L: 20.4257 
 
 Surface and Volume Properties
  Accessible surface: 837.706  Positive charged surface: 625.105  Negative charged surface: 212.601  Volume: 492.875
  Hydrophobic surface: 695.053  Hydrophilic surface: 142.653
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03630670
PUBCHEM-ZINC06239440