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OTAVA-ZINC05556954

 MMsINC code: MMs02602989
Type: Neutral
Formula: C14H15N5O2S
SMILES:   S(CCCCN1C(=O)c2c(cccc2)C1=O)c1nc([nH]n1)N
InChI:   InChI=1/C14H15N5O2S/c15-13-16-14(18-17-13)22-8-4-3-7-19-11(20)9-5-1-2-6-10(9)12(19)21/h1-2,5-6H,3-4,7-8H2,(H3,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.373 g/mol  logS: -4.67687  SlogP: 1.5554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451871  Sterimol/B1: 2.5739  Sterimol/B2: 3.3081  Sterimol/B3: 4.68738
  Sterimol/B4: 5.22979  Sterimol/L: 19.1802 
 
 Surface and Volume Properties
  Accessible surface: 571.879  Positive charged surface: 347.598  Negative charged surface: 224.281  Volume: 284
  Hydrophobic surface: 288.556  Hydrophilic surface: 283.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.