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PUBCHEM-ZINC06088323

 MMsINC code: MMs03534273
Type: Neutral
Formula: C24H26N4O5S
SMILES:   S(=O)(=O)(N)c1ccc(N2C3=C(C(C(C(OC)=O)=C2N)c2cccnc2)C(=O)CC(C
3)(C)C)cc1
InChI:   InChI=1/C24H26N4O5S/c1-24(2)11-17-20(18(29)12-24)19(14-5-4-10-27-13-14)21(23(30)33-3)22(25)28(17)15-6-8-16(9-7-15)34(26,31)32/h4-10,13,19H,11-12,25H2,1-3H3,(H2,26,31,32)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=92.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.561 g/mol  logS: -4.92718  SlogP: 2.3193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218789  Sterimol/B1: 2.4179  Sterimol/B2: 2.88144  Sterimol/B3: 6.99052
  Sterimol/B4: 10.1661  Sterimol/L: 15.8682 
 
 Surface and Volume Properties
  Accessible surface: 688.793  Positive charged surface: 455.539  Negative charged surface: 233.254  Volume: 428.375
  Hydrophobic surface: 420.884  Hydrophilic surface: 267.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03534274
PUBCHEM-ZINC06088323