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CHEMSTAR-ZINC04044747

 MMsINC code: MMs01089232
Type: Neutral
Formula: C27H23N5O2S
SMILES:   s1c2cc(N=Nc3cc(C(=O)Nc4ccccc4N(C)C)c(O)c4c3cccc4)ccc2nc1C
InChI:   InChI=1/C27H23N5O2S/c1-16-28-22-13-12-17(14-25(22)35-16)30-31-23-15-20(26(33)19-9-5-4-8-18(19)23)27(34)29-21-10-6-7-11-24(21)32(2)3/h4-15,33H,1-3H3,(H,29,34)/b31-30+

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Potential Energy
Epot(MMFF94)=192.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.58 g/mol  logS: -7.36841  SlogP: 7.19722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328999  Sterimol/B1: 2.92184  Sterimol/B2: 3.26529  Sterimol/B3: 4.41427
  Sterimol/B4: 12.2514  Sterimol/L: 19.0974 
 
 Surface and Volume Properties
  Accessible surface: 782.738  Positive charged surface: 462.418  Negative charged surface: 309.396  Volume: 449.625
  Hydrophobic surface: 703.393  Hydrophilic surface: 79.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.