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IFLAB-ZINC04305446

 MMsINC code: MMs02038427
Type: Neutral
Formula: C21H19N3O3S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C21H19N3O3S/c25-21(16-6-3-7-17(13-16)24(26)27)22-14-19(20-9-4-12-28-20)23-11-10-15-5-1-2-8-18(15)23/h1-9,12-13,19H,10-11,14H2,(H,22,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -5.80143  SlogP: 4.28557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129706  Sterimol/B1: 2.51468  Sterimol/B2: 4.03406  Sterimol/B3: 4.31273
  Sterimol/B4: 10.9913  Sterimol/L: 15.6334 
 
 Surface and Volume Properties
  Accessible surface: 617.441  Positive charged surface: 306.078  Negative charged surface: 311.363  Volume: 357.625
  Hydrophobic surface: 499.829  Hydrophilic surface: 117.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.