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SIAL-ZINC04546896

 MMsINC code: MMs03922145
Type: Ionized
Formula: C17H16N5O7S-
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1O)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C17H16N5O7S/c23-4-11-13(25)14(26)17(29-11)21-7-20-12-15(21)18-6-19-16(12)30-5-8-3-9(22(27)28)1-2-10(8)24/h1-3,6-7,11,13-14,17,23-25H,4-5H2/q-1/t11-,13+,14+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=84.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.409 g/mol  logS: -4.5309  SlogP: 1.144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509922  Sterimol/B1: 3.3162  Sterimol/B2: 4.33368  Sterimol/B3: 4.91099
  Sterimol/B4: 5.67626  Sterimol/L: 20.605 
 
 Surface and Volume Properties
  Accessible surface: 654.64  Positive charged surface: 366.096  Negative charged surface: 288.544  Volume: 351.75
  Hydrophobic surface: 320.193  Hydrophilic surface: 334.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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MMs03922144
SIAL-ZINC04546896