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CHEMBRIDGE-ZINC01470336

MMsINC code: MMs00694435

Type: Neutral
Formula: C20H18N4O3S
SMILES:   s1cccc1C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C20H18N4O3S/c25-18(15-3-1-12-28-15)16-17(14-4-6-21-7-5-14)24(20(27)19(16)26)10-2-9-23-11-8-22-13-23/h1,3-8,11-13,17,26H,2,9-10H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=62.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -2.90547  SlogP: 3.3701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115899  Sterimol/B1: 3.52293  Sterimol/B2: 4.71122  Sterimol/B3: 4.85531
  Sterimol/B4: 6.05379  Sterimol/L: 16.9706 
 
 Surface and Volume Properties
  Accessible surface: 614.331  Positive charged surface: 394.095  Negative charged surface: 220.235  Volume: 360.25
  Hydrophobic surface: 458.676  Hydrophilic surface: 155.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00694436
CHEMBRIDGE-ZINC01470336


MMs00694437
CHEMBRIDGE-ZINC01470336


MMs00694438
CHEMBRIDGE-ZINC01470336