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CHEMBLOCK-ZINC04143583

 MMsINC code: MMs00543659
Type: Neutral
Formula: C18H20N4O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1cc(NC2CC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C18H20N4O3S/c23-18(17-2-1-11-26-17)21-9-7-20(8-10-21)14-5-6-16(22(24)25)15(12-14)19-13-3-4-13/h1-2,5-6,11-13,19H,3-4,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -4.24135  SlogP: 3.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476658  Sterimol/B1: 2.60804  Sterimol/B2: 3.77726  Sterimol/B3: 4.7349
  Sterimol/B4: 6.92295  Sterimol/L: 16.5619 
 
 Surface and Volume Properties
  Accessible surface: 609.743  Positive charged surface: 334.106  Negative charged surface: 275.637  Volume: 334.5
  Hydrophobic surface: 439.364  Hydrophilic surface: 170.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.