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ENAMINE-ZINC00508285

 MMsINC code: MMs01232022
Type: Neutral
Formula: C15H14N4O3S
SMILES:   s1c(nnc1NC(=O)CCCN1C(=O)c2c(cccc2)C1=O)C
InChI:   InChI=1/C15H14N4O3S/c1-9-17-18-15(23-9)16-12(20)7-4-8-19-13(21)10-5-2-3-6-11(10)14(19)22/h2-3,5-6H,4,7-8H2,1H3,(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -3.94535  SlogP: 1.86142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452024  Sterimol/B1: 2.44682  Sterimol/B2: 3.99434  Sterimol/B3: 4.00119
  Sterimol/B4: 5.34054  Sterimol/L: 19.0836 
 
 Surface and Volume Properties
  Accessible surface: 570.638  Positive charged surface: 313.016  Negative charged surface: 257.622  Volume: 289.5
  Hydrophobic surface: 393.283  Hydrophilic surface: 177.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.