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CHEMDIV-ZINC03582295

 MMsINC code: MMs00910829
Type: Neutral
Formula: C26H25N5O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccc(-n2nncc2-c2ccc(OC)cc
2)cc1
InChI:   InChI=1/C26H25N5O4S/c1-35-23-12-4-19(5-13-23)25-18-27-29-31(25)22-10-8-21(9-11-22)28-26(32)20-6-14-24(15-7-20)36(33,34)30-16-2-3-17-30/h4-15,18H,2-3,16-17H2,1H3,(H,28,32)

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Potential Energy
Epot(MMFF94)=142.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.583 g/mol  logS: -5.94054  SlogP: 3.9797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372114  Sterimol/B1: 2.54354  Sterimol/B2: 3.02261  Sterimol/B3: 4.40163
  Sterimol/B4: 10.3074  Sterimol/L: 21.259 
 
 Surface and Volume Properties
  Accessible surface: 783.765  Positive charged surface: 472.801  Negative charged surface: 310.964  Volume: 454.625
  Hydrophobic surface: 623.008  Hydrophilic surface: 160.757
 
 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.