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ENAMINE-ZINC03276166

MMsINC code: MMs01345312

Type: Neutral
Formula: C31H27N5O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N\N=C\c1cn(nc1C1=Cc2c(OC1=
O)cccc2)-c1ccccc1
InChI:   InChI=1/C31H27N5O5S/c37-30(23-11-9-14-26(18-23)42(39,40)35-16-7-2-8-17-35)33-32-20-24-21-36(25-12-3-1-4-13-25)34-29(24)27-19-22-10-5-6-15-28(22)41-31(27)38/h1,3-6,9-15,18-21H,2,7-8,16-17H2,(H,33,37)/b32-20+

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Potential Energy
Epot(MMFF94)=148.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 581.653 g/mol  logS: -7.6763  SlogP: 4.2704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338363  Sterimol/B1: 3.23947  Sterimol/B2: 4.86774  Sterimol/B3: 5.70427
  Sterimol/B4: 7.54694  Sterimol/L: 23.6416 
 
 Surface and Volume Properties
  Accessible surface: 874.823  Positive charged surface: 496.014  Negative charged surface: 378.81  Volume: 526.625
  Hydrophobic surface: 687.7  Hydrophilic surface: 187.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.