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ANALYTICONDISCOVERY-ZINC04147447

 MMsINC code: MMs00029011
Type: Neutral
Formula: C28H28N6O4S
SMILES:   S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=C(NC(=O)c2nccnc2)C1=O)c1c2c(cc
c1)c(N(C)C)ccc2
InChI:   InChI=1/C28H28N6O4S/c1-32(2)25-7-3-6-21-20(25)5-4-8-26(21)39(37,38)33-15-18-13-19(17-33)24-10-9-22(28(36)34(24)16-18)31-27(35)23-14-29-11-12-30-23/h3-12,14,18-19H,13,15-17H2,1-2H3,(H,31,35)/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=222.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.636 g/mol  logS: -4.37126  SlogP: 2.3762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091966  Sterimol/B1: 3.44337  Sterimol/B2: 3.57903  Sterimol/B3: 6.04889
  Sterimol/B4: 8.24783  Sterimol/L: 21.9171 
 
 Surface and Volume Properties
  Accessible surface: 779.931  Positive charged surface: 568.199  Negative charged surface: 203.886  Volume: 482.625
  Hydrophobic surface: 648.12  Hydrophilic surface: 131.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.