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ASINEX-ZINC00854073

 MMsINC code: MMs00194242
Type: Neutral
Formula: C27H25N3O4S
SMILES:   s1c(ccc1[N+](=O)[O-])C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=
O)Cc1ccccc1
InChI:   InChI=1/C27H25N3O4S/c1-27(2)15-19-25(21(31)16-27)26(22-12-13-24(35-22)30(33)34)29(20-11-7-6-10-18(20)28-19)23(32)14-17-8-4-3-5-9-17/h3-13,26,28H,14-16H2,1-2H3/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=176.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.58 g/mol  logS: -7.98891  SlogP: 6.13747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.289244  Sterimol/B1: 2.41771  Sterimol/B2: 5.18377  Sterimol/B3: 5.78023
  Sterimol/B4: 11.2945  Sterimol/L: 15.7934 
 
 Surface and Volume Properties
  Accessible surface: 719.315  Positive charged surface: 395.321  Negative charged surface: 323.994  Volume: 442.375
  Hydrophobic surface: 544.264  Hydrophilic surface: 175.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.