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IFLAB-ZINC04120134

 MMsINC code: MMs02017810
Type: Neutral
Formula: C19H15N3O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1C(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C19H15N3O4S/c23-18(17-11-14-3-1-2-4-16(14)26-17)21-10-9-20-19(21)27-12-13-5-7-15(8-6-13)22(24)25/h1-8,11H,9-10,12H2

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Potential Energy
Epot(MMFF94)=74.6986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -7.26016  SlogP: 4.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290993  Sterimol/B1: 3.11827  Sterimol/B2: 3.59203  Sterimol/B3: 3.65727
  Sterimol/B4: 7.23501  Sterimol/L: 20.2174 
 
 Surface and Volume Properties
  Accessible surface: 631.268  Positive charged surface: 344.611  Negative charged surface: 281.121  Volume: 335.125
  Hydrophobic surface: 472.966  Hydrophilic surface: 158.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.