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PUBCHEM-ZINC00326689

 MMsINC code: MMs02655200
Type: Neutral
Formula: C14H14N4O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C14H14N4O4S/c1-2-17(9-12(19)16-14-15-7-8-23-14)13(20)10-3-5-11(6-4-10)18(21)22/h3-8H,2,9H2,1H3,(H,15,16,19)

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Potential Energy
Epot(MMFF94)=98.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.356 g/mol  logS: -4.01026  SlogP: 2.1521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921047  Sterimol/B1: 2.53199  Sterimol/B2: 2.74301  Sterimol/B3: 3.90397
  Sterimol/B4: 11.1309  Sterimol/L: 13.6277 
 
 Surface and Volume Properties
  Accessible surface: 540.913  Positive charged surface: 278.329  Negative charged surface: 262.584  Volume: 283.375
  Hydrophobic surface: 344.293  Hydrophilic surface: 196.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.