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CHEMBLOCK-ZINC00036787

 MMsINC code: MMs00487644
Type: Neutral
Formula: C16H15N3O3S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(C(C)(C)C)C2=O
InChI:   InChI=1/C16H15N3O3S/c1-16(2,3)19-13(21)10-5-4-9(8-11(10)14(19)22)12(20)18-15-17-6-7-23-15/h4-8H,1-3H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -4.35772  SlogP: 2.7899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025637  Sterimol/B1: 3.42889  Sterimol/B2: 3.62366  Sterimol/B3: 3.62465
  Sterimol/B4: 4.98388  Sterimol/L: 17.7702 
 
 Surface and Volume Properties
  Accessible surface: 542.467  Positive charged surface: 307.371  Negative charged surface: 235.095  Volume: 290.25
  Hydrophobic surface: 363.801  Hydrophilic surface: 178.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.