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IFLAB-ZINC04120127

 MMsINC code: MMs02017803
Type: Neutral
Formula: C20H21N3O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1C(=O)Cc1ccc(OCC)cc1
InChI:   InChI=1/C20H21N3O4S/c1-2-27-18-9-5-15(6-10-18)13-19(24)22-12-11-21-20(22)28-14-16-3-7-17(8-4-16)23(25)26/h3-10H,2,11-14H2,1H3

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Potential Energy
Epot(MMFF94)=99.8466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -6.10097  SlogP: 3.93397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650034  Sterimol/B1: 3.49563  Sterimol/B2: 4.36251  Sterimol/B3: 4.79958
  Sterimol/B4: 9.02229  Sterimol/L: 17.9783 
 
 Surface and Volume Properties
  Accessible surface: 687.944  Positive charged surface: 416.388  Negative charged surface: 271.556  Volume: 364.75
  Hydrophobic surface: 516.282  Hydrophilic surface: 171.662
 
 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.