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ASINEX-ZINC04519905

 MMsINC code: MMs00347774
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(C)C1=NC(=O)C2=C(NC(=O)CC2c2ccc(O)cc2)N1C
InChI:   InChI=1/C15H15N3O3S/c1-18-13-12(14(21)17-15(18)22-2)10(7-11(20)16-13)8-3-5-9(19)6-4-8/h3-6,10,19H,7H2,1-2H3,(H,16,20)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.51811  SlogP: 1.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199051  Sterimol/B1: 2.90098  Sterimol/B2: 3.28282  Sterimol/B3: 5.44959
  Sterimol/B4: 6.28196  Sterimol/L: 14.3805 
 
 Surface and Volume Properties
  Accessible surface: 514.255  Positive charged surface: 307.118  Negative charged surface: 207.137  Volume: 277.5
  Hydrophobic surface: 320.422  Hydrophilic surface: 193.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.