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ASINEX-ZINC00854196

 MMsINC code: MMs00194326
Type: Neutral
Formula: C19H18N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N2C(=O)C3C(CC=CC3)C2=O)cc1
InChI:   InChI=1/C19H18N4O4S/c1-12-10-11-20-19(21-12)22-28(26,27)14-8-6-13(7-9-14)23-17(24)15-4-2-3-5-16(15)18(23)25/h2-3,6-11,15-16H,4-5H2,1H3,(H,20,21,22)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.443 g/mol  logS: -3.42842  SlogP: 2.04142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093162  Sterimol/B1: 2.46988  Sterimol/B2: 2.50326  Sterimol/B3: 5.6991
  Sterimol/B4: 8.30362  Sterimol/L: 17.2628 
 
 Surface and Volume Properties
  Accessible surface: 615.987  Positive charged surface: 364.493  Negative charged surface: 251.494  Volume: 345.375
  Hydrophobic surface: 415.678  Hydrophilic surface: 200.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.