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PUBCHEM-ZINC02795081

 MMsINC code: MMs02928541
Type: Neutral
Formula: C27H30N6O4S
SMILES:   S(=O)(=O)(N(C(=O)c1nn(cc1)CC)c1c(cc(cc1C)C)C)c1ccc(NC(=O)c2n
n(cc2)CC)cc1
InChI:   InChI=1/C27H30N6O4S/c1-6-31-14-12-23(29-31)26(34)28-21-8-10-22(11-9-21)38(36,37)33(25-19(4)16-18(3)17-20(25)5)27(35)24-13-15-32(7-2)30-24/h8-17H,6-7H2,1-5H3,(H,28,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.641 g/mol  logS: -5.68104  SlogP: 4.86546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112531  Sterimol/B1: 2.89156  Sterimol/B2: 4.87218  Sterimol/B3: 5.81949
  Sterimol/B4: 7.91061  Sterimol/L: 19.4731 
 
 Surface and Volume Properties
  Accessible surface: 792.643  Positive charged surface: 487.376  Negative charged surface: 305.266  Volume: 495.75
  Hydrophobic surface: 593.972  Hydrophilic surface: 198.671
 
 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.