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PUBCHEM-ZINC06912038

 MMsINC code: MMs03901649
Type: Neutral
Formula: C18H22N4O4S
SMILES:   S1CC(N2C1(CCC2=O)C)C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H22N4O4S/c1-18-7-6-16(23)21(18)15(12-27-18)17(24)20-10-8-19(9-11-20)13-2-4-14(5-3-13)22(25)26/h2-5,15H,6-12H2,1H3/t15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=196.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -4.14094  SlogP: 1.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698348  Sterimol/B1: 2.34003  Sterimol/B2: 2.36514  Sterimol/B3: 5.45004
  Sterimol/B4: 6.02144  Sterimol/L: 18.3581 
 
 Surface and Volume Properties
  Accessible surface: 596.536  Positive charged surface: 348.326  Negative charged surface: 248.21  Volume: 345.875
  Hydrophobic surface: 395.569  Hydrophilic surface: 200.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.