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ASINEX-ZINC00783975

 MMsINC code: MMs00162757
Type: Neutral
Formula: C21H18N4O3S
SMILES:   S1CC(=O)N(C=2C(=O)N(N(C)C=2C)c2ccccc2)C12c1c(NC2=O)cccc1
InChI:   InChI=1/C21H18N4O3S/c1-13-18(19(27)25(23(13)2)14-8-4-3-5-9-14)24-17(26)12-29-21(24)15-10-6-7-11-16(15)22-20(21)28/h3-11H,12H2,1-2H3,(H,22,28)/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -5.42906  SlogP: 2.8035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20302  Sterimol/B1: 2.1947  Sterimol/B2: 4.2588  Sterimol/B3: 4.33126
  Sterimol/B4: 9.9762  Sterimol/L: 14.0807 
 
 Surface and Volume Properties
  Accessible surface: 605.182  Positive charged surface: 348.593  Negative charged surface: 256.589  Volume: 362.25
  Hydrophobic surface: 469.828  Hydrophilic surface: 135.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.