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NANOSIN-ZINC00631315

 MMsINC code: MMs02192898
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\c1occc1
InChI:   InChI=1/C21H18N2O4S/c1-3-26-20(25)17-13(2)22-21-23(18(17)14-8-5-4-6-9-14)19(24)16(28-21)12-15-10-7-11-27-15/h4-12,18H,3H2,1-2H3/b16-12-/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -6.07145  SlogP: 4.2394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074521  Sterimol/B1: 2.45813  Sterimol/B2: 4.45264  Sterimol/B3: 5.87449
  Sterimol/B4: 6.86339  Sterimol/L: 18.3295 
 
 Surface and Volume Properties
  Accessible surface: 615.66  Positive charged surface: 351.065  Negative charged surface: 264.595  Volume: 358
  Hydrophobic surface: 494.095  Hydrophilic surface: 121.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.