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PUBCHEM-ZINC01466103

 MMsINC code: MMs02809856
Type: Neutral
Formula: C25H25N5O5S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=
O)C(C)C)cc1
InChI:   InChI=1/C25H25N5O5S/c1-14(2)21(30-23(32)19-7-5-6-8-20(19)24(30)33)22(31)28-17-9-11-18(12-10-17)36(34,35)29-25-26-15(3)13-16(4)27-25/h5-14,21H,1-4H3,(H,28,31)(H,26,27,29)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=62.4321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.571 g/mol  logS: -6.45513  SlogP: 3.15354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626475  Sterimol/B1: 3.3108  Sterimol/B2: 4.31747  Sterimol/B3: 4.7941
  Sterimol/B4: 7.75767  Sterimol/L: 21.1474 
 
 Surface and Volume Properties
  Accessible surface: 756.975  Positive charged surface: 416.925  Negative charged surface: 340.05  Volume: 450.75
  Hydrophobic surface: 532.341  Hydrophilic surface: 224.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.