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ENAMINE-ZINC06507823

 MMsINC code: MMs01664627
Type: Neutral
Formula: C15H14N2O3S
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C15H14N2O3S/c18-15(13-8-9-14(21-13)17(19)20)16-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,8-9,12H,3,5,7H2,(H,16,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=57.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -5.10793  SlogP: 3.55917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871423  Sterimol/B1: 2.46005  Sterimol/B2: 3.67417  Sterimol/B3: 4.35537
  Sterimol/B4: 7.21292  Sterimol/L: 15.2863 
 
 Surface and Volume Properties
  Accessible surface: 510.231  Positive charged surface: 240.223  Negative charged surface: 270.008  Volume: 265.75
  Hydrophobic surface: 392.788  Hydrophilic surface: 117.443
 
 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.