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NCID-ZINC05014780

 MMsINC code: MMs02428401
Type: Neutral
Formula: C16H18N4O4S
SMILES:   S1C2N(CC2NC(=O)Cc2ccc([N+](=O)[O-])cc2)C(N=C=O)C1(C)C
InChI:   InChI=1/C16H18N4O4S/c1-16(2)15(17-9-21)19-8-12(14(19)25-16)18-13(22)7-10-3-5-11(6-4-10)20(23)24/h3-6,12,14-15H,7-8H2,1-2H3,(H,18,22)/t12-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.41 g/mol  logS: -3.88683  SlogP: 1.45107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677901  Sterimol/B1: 2.50691  Sterimol/B2: 3.60616  Sterimol/B3: 4.14744
  Sterimol/B4: 6.03644  Sterimol/L: 18.6099 
 
 Surface and Volume Properties
  Accessible surface: 596.878  Positive charged surface: 268.367  Negative charged surface: 265.866  Volume: 320.5
  Hydrophobic surface: 319.909  Hydrophilic surface: 276.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.