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IFLAB-ZINC04120104

 MMsINC code: MMs02017780
Type: Neutral
Formula: C20H21N3O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1C(=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C20H21N3O4S/c1-14(2)27-18-9-5-16(6-10-18)19(24)22-12-11-21-20(22)28-13-15-3-7-17(8-4-15)23(25)26/h3-10,14H,11-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=146.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -6.36671  SlogP: 4.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309489  Sterimol/B1: 2.76905  Sterimol/B2: 3.93676  Sterimol/B3: 4.5044
  Sterimol/B4: 6.15403  Sterimol/L: 21.5955 
 
 Surface and Volume Properties
  Accessible surface: 678.039  Positive charged surface: 390.902  Negative charged surface: 287.138  Volume: 365.75
  Hydrophobic surface: 475.099  Hydrophilic surface: 202.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.