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IBS-ZINC02130427

 MMsINC code: MMs01792663
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(CCC(N1C=Nc2c(cccc2)C1=O)C(=O)N1CCCC1C(O)=O)C
InChI:   InChI=1/C18H21N3O4S/c1-26-10-8-14(17(23)20-9-4-7-15(20)18(24)25)21-11-19-13-6-3-2-5-12(13)16(21)22/h2-3,5-6,11,14-15H,4,7-10H2,1H3,(H,24,25)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -3.79019  SlogP: 1.9995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113327  Sterimol/B1: 2.48191  Sterimol/B2: 3.77889  Sterimol/B3: 4.15492
  Sterimol/B4: 10.9165  Sterimol/L: 15.2147 
 
 Surface and Volume Properties
  Accessible surface: 614.329  Positive charged surface: 368.979  Negative charged surface: 245.35  Volume: 342.5
  Hydrophobic surface: 424.768  Hydrophilic surface: 189.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01792664
IBS-ZINC02130427