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AURORAFEINCHEMIE-ZINC03412412

 MMsINC code: MMs00456231
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(CCC(NC(=O)c1cc([N+](=O)[O-])c(OC)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C19H20N4O4S/c1-27-17-8-7-12(11-16(17)23(25)26)19(24)22-15(9-10-28-2)18-20-13-5-3-4-6-14(13)21-18/h3-8,11,15H,9-10H2,1-2H3,(H,20,21)(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -5.58469  SlogP: 3.7994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519697  Sterimol/B1: 2.1723  Sterimol/B2: 2.62372  Sterimol/B3: 4.93811
  Sterimol/B4: 11.4182  Sterimol/L: 17.8842 
 
 Surface and Volume Properties
  Accessible surface: 670.033  Positive charged surface: 377.244  Negative charged surface: 292.789  Volume: 358
  Hydrophobic surface: 495.733  Hydrophilic surface: 174.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.