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NCID-ZINC04642711

 MMsINC code: MMs02392410
Type: Neutral
Formula: C16H22N2O5S
SMILES:   S(=O)(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCC(CC1)C(C)(C)C
InChI:   InChI=1/C16H22N2O5S/c1-16(2,3)11-4-7-13(8-5-11)24(23)15-9-6-12(17(19)20)10-14(15)18(21)22/h6,9-11,13H,4-5,7-8H2,1-3H3/t11-,13-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=112.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -6.78753  SlogP: 4.2155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122223  Sterimol/B1: 4.17086  Sterimol/B2: 4.36945  Sterimol/B3: 4.59949
  Sterimol/B4: 4.76536  Sterimol/L: 15.7015 
 
 Surface and Volume Properties
  Accessible surface: 547.799  Positive charged surface: 280.059  Negative charged surface: 267.74  Volume: 313.25
  Hydrophobic surface: 313.15  Hydrophilic surface: 234.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.