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ENAMINE-ZINC05584956

 MMsINC code: MMs01625857
Type: Neutral
Formula: C10H15N3O4S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(NCCCC)cc1
InChI:   InChI=1/C10H15N3O4S/c1-2-3-6-12-9-5-4-8(18(11,16)17)7-10(9)13(14)15/h4-5,7,12H,2-3,6H2,1H3,(H2,11,16,17)

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Potential Energy
Epot(MMFF94)=32.3437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.313 g/mol  logS: -3.24238  SlogP: 1.4542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361025  Sterimol/B1: 2.91351  Sterimol/B2: 3.09449  Sterimol/B3: 3.51174
  Sterimol/B4: 5.74659  Sterimol/L: 15.5907 
 
 Surface and Volume Properties
  Accessible surface: 475.766  Positive charged surface: 260.622  Negative charged surface: 215.144  Volume: 232
  Hydrophobic surface: 240.517  Hydrophilic surface: 235.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01625858
ENAMINE-ZINC05584956