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ASINEX-ZINC04998641

 MMsINC code: MMs00427795
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(CCOc1ccccc1OC)c1nnc(n1C)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H24N4O3S/c1-15(22-20(26)16-9-5-4-6-10-16)19-23-24-21(25(19)2)29-14-13-28-18-12-8-7-11-17(18)27-3/h4-12,15H,13-14H2,1-3H3,(H,22,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=83.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -5.46869  SlogP: 3.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330772  Sterimol/B1: 2.16366  Sterimol/B2: 3.70827  Sterimol/B3: 5.52798
  Sterimol/B4: 7.61335  Sterimol/L: 22.3338 
 
 Surface and Volume Properties
  Accessible surface: 744.346  Positive charged surface: 474.873  Negative charged surface: 269.473  Volume: 394.75
  Hydrophobic surface: 604.033  Hydrophilic surface: 140.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.