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CHEMBRIDGE-ZINC04750485

 MMsINC code: MMs00783934
Type: Neutral
Formula: C20H23N3O4S
SMILES:   s1c(C)c(C)c(C(=O)NC2CCCCC2)c1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C20H23N3O4S/c1-12-13(2)28-20(17(12)19(25)21-14-8-4-3-5-9-14)22-18(24)15-10-6-7-11-16(15)23(26)27/h6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,21,25)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -6.20124  SlogP: 4.58794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692289  Sterimol/B1: 3.1938  Sterimol/B2: 3.63131  Sterimol/B3: 3.63395
  Sterimol/B4: 9.98186  Sterimol/L: 15.5899 
 
 Surface and Volume Properties
  Accessible surface: 646.399  Positive charged surface: 368.109  Negative charged surface: 278.29  Volume: 364.375
  Hydrophobic surface: 520.864  Hydrophilic surface: 125.535
 
 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.