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IBS-ZINC05459104

MMsINC code: MMs01950322

Type: Ionized
Formula: C18H17N4O4S-
SMILES:   S=C1N(C)C(=O)C(=CNC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])C(=O)N1C
InChI:   InChI=1/C18H18N4O4S/c1-21-15(23)12(16(24)22(2)18(21)27)9-20-14(17(25)26)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19-20H,7H2,1-2H3,(H,25,26)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.424 g/mol  logS: -3.99375  SlogP: -0.48233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193215  Sterimol/B1: 2.18518  Sterimol/B2: 5.1568  Sterimol/B3: 5.4816
  Sterimol/B4: 7.16266  Sterimol/L: 16.0851 
 
 Surface and Volume Properties
  Accessible surface: 613.862  Positive charged surface: 353.411  Negative charged surface: 256.815  Volume: 343.375
  Hydrophobic surface: 371.039  Hydrophilic surface: 242.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01950321
IBS-ZINC05459104