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NCID-ZINC03954009

 MMsINC code: MMs02382142
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1N=NC=1C(=O)Nc2c(cccc2)C=1O)C
InChI:   InChI=1/C18H18N4O4S/c1-11-8-9-14(15(10-11)27(25,26)22(2)3)20-21-16-17(23)12-6-4-5-7-13(12)19-18(16)24/h4-10H,1-3H3,(H2,19,23,24)/b21-20+

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Potential Energy
Epot(MMFF94)=68.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -4.20558  SlogP: 3.20792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10778  Sterimol/B1: 3.16432  Sterimol/B2: 3.94831  Sterimol/B3: 4.66192
  Sterimol/B4: 7.07939  Sterimol/L: 17.0669 
 
 Surface and Volume Properties
  Accessible surface: 599.687  Positive charged surface: 361.923  Negative charged surface: 237.764  Volume: 339.375
  Hydrophobic surface: 461.926  Hydrophilic surface: 137.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.