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ASINEX-ZINC00934085

 MMsINC code: MMs00226185
Type: Neutral
Formula: C20H23N5O4S
SMILES:   S(=O)(=O)(N(CC1OCCC1)Cc1ccccc1)c1cc(OC)c(-n2nnnc2)cc1
InChI:   InChI=1/C20H23N5O4S/c1-28-20-12-18(9-10-19(20)25-15-21-22-23-25)30(26,27)24(14-17-8-5-11-29-17)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,15,17H,5,8,11,13-14H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=95.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.501 g/mol  logS: -3.48019  SlogP: 2.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17645  Sterimol/B1: 2.62131  Sterimol/B2: 4.39903  Sterimol/B3: 6.33517
  Sterimol/B4: 6.92944  Sterimol/L: 16.2326 
 
 Surface and Volume Properties
  Accessible surface: 635.628  Positive charged surface: 386.461  Negative charged surface: 214.92  Volume: 386.625
  Hydrophobic surface: 530.983  Hydrophilic surface: 104.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.