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PUBCHEM-ZINC06193190

 MMsINC code: MMs03593320
Type: Neutral
Formula: C27H34N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)Cc1ccc(OC)cc1)NCCCN(CC)CC
InChI:   InChI=1/C27H34N4O4S/c1-4-30(5-2)12-6-11-28-27(36)31(16-19-7-9-22(33-3)10-8-19)17-21-13-20-14-24-25(35-18-34-24)15-23(20)29-26(21)32/h7-10,13-15H,4-6,11-12,16-18H2,1-3H3,(H,28,36)(H,29,32)

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Potential Energy
Epot(MMFF94)=109.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.659 g/mol  logS: -6.11362  SlogP: 4.1344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785197  Sterimol/B1: 2.15796  Sterimol/B2: 2.36087  Sterimol/B3: 7.8234
  Sterimol/B4: 12.5317  Sterimol/L: 21.1261 
 
 Surface and Volume Properties
  Accessible surface: 837.335  Positive charged surface: 589.695  Negative charged surface: 247.64  Volume: 493.5
  Hydrophobic surface: 614.693  Hydrophilic surface: 222.642
 
 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


MMs03593321
PUBCHEM-ZINC06193190