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CHEMBLOCK-ZINC01211081

 MMsINC code: MMs00517516
Type: Neutral
Formula: C17H15N3O4S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(CC1OCCC1)C2=O
InChI:   InChI=1/C17H15N3O4S/c21-14(19-17-18-5-7-25-17)10-3-4-12-13(8-10)16(23)20(15(12)22)9-11-2-1-6-24-11/h3-5,7-8,11H,1-2,6,9H2,(H,18,19,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.39 g/mol  logS: -4.07111  SlogP: 2.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267039  Sterimol/B1: 3.09793  Sterimol/B2: 3.34034  Sterimol/B3: 3.58854
  Sterimol/B4: 6.01036  Sterimol/L: 19.3709 
 
 Surface and Volume Properties
  Accessible surface: 581.422  Positive charged surface: 365.074  Negative charged surface: 216.347  Volume: 310
  Hydrophobic surface: 436.421  Hydrophilic surface: 145.001
 
 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.