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CHEMBLOCK-ZINC04185618

 MMsINC code: MMs00545843
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1cccc1C(=O)NC(=S)Nc1cc(N2CCCC2)c([N+](=O)[O-])cc1C
InChI:   InChI=1/C17H18N4O3S2/c1-11-9-14(21(23)24)13(20-6-2-3-7-20)10-12(11)18-17(25)19-16(22)15-5-4-8-26-15/h4-5,8-10H,2-3,6-7H2,1H3,(H2,18,19,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -6.05552  SlogP: 3.69172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535699  Sterimol/B1: 2.18094  Sterimol/B2: 3.41203  Sterimol/B3: 3.64852
  Sterimol/B4: 9.50722  Sterimol/L: 17.0472 
 
 Surface and Volume Properties
  Accessible surface: 604.275  Positive charged surface: 319.844  Negative charged surface: 284.431  Volume: 339.625
  Hydrophobic surface: 429.482  Hydrophilic surface: 174.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.