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ENAMINE-ZINC03428578

 MMsINC code: MMs01436088
Type: Neutral
Formula: C16H15N3O9S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)CN2C(=O)c3c(cccc3[N+](=O)[O-])C2=O
)CC1
InChI:   InChI=1/C16H15N3O9S/c20-12(17-9-4-5-29(26,27)8-9)7-28-13(21)6-18-15(22)10-2-1-3-11(19(24)25)14(10)16(18)23/h1-3,9H,4-8H2,(H,17,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=65.8075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.374 g/mol  logS: -3.76748  SlogP: -0.9627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338823  Sterimol/B1: 2.55978  Sterimol/B2: 3.24284  Sterimol/B3: 4.6372
  Sterimol/B4: 6.03181  Sterimol/L: 19.6893 
 
 Surface and Volume Properties
  Accessible surface: 644.517  Positive charged surface: 333.148  Negative charged surface: 311.368  Volume: 333
  Hydrophobic surface: 341.758  Hydrophilic surface: 302.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.