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ENAMINE-ZINC02648700

 MMsINC code: MMs01273880
Type: Neutral
Formula: C13H13N3O3S
SMILES:   s1ccnc1NC(=O)CN1C(=O)C2C(CC=CC2)C1=O
InChI:   InChI=1/C13H13N3O3S/c17-10(15-13-14-5-6-20-13)7-16-11(18)8-3-1-2-4-9(8)12(16)19/h1-2,5-6,8-9H,3-4,7H2,(H,14,15,17)/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -1.59253  SlogP: 1.0328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103127  Sterimol/B1: 2.86646  Sterimol/B2: 3.78967  Sterimol/B3: 4.16794
  Sterimol/B4: 5.98111  Sterimol/L: 14.544 
 
 Surface and Volume Properties
  Accessible surface: 490.363  Positive charged surface: 293.476  Negative charged surface: 196.887  Volume: 251.625
  Hydrophobic surface: 327.28  Hydrophilic surface: 163.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.