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PUBCHEM-ZINC06193395

 MMsINC code: MMs03593695
Type: Neutral
Formula: C25H37N5O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCN(CC)CC)NCCCN1CCOCC1
InChI:   InChI=1/C25H37N5O4S/c1-3-28(4-2)8-9-30(25(35)26-6-5-7-29-10-12-32-13-11-29)17-20-14-19-15-22-23(34-18-33-22)16-21(19)27-24(20)31/h14-16H,3-13,17-18H2,1-2H3,(H,26,35)(H,27,31)

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Potential Energy
Epot(MMFF94)=103.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.668 g/mol  logS: -4.48471  SlogP: 1.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794315  Sterimol/B1: 2.38242  Sterimol/B2: 3.7893  Sterimol/B3: 5.55148
  Sterimol/B4: 12.6147  Sterimol/L: 20.126 
 
 Surface and Volume Properties
  Accessible surface: 838.369  Positive charged surface: 636.996  Negative charged surface: 201.374  Volume: 483.125
  Hydrophobic surface: 614.131  Hydrophilic surface: 224.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03593696
PUBCHEM-ZINC06193395