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NCID-ZINC04723121

 MMsINC code: MMs02398108
Type: Ionized
Formula: C22H21N4O4S-
SMILES:   S(Cc1c2c(ccc1C)cccc2)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C22H21N4O4S/c1-12-6-7-13-4-2-3-5-14(13)15(12)9-31-21-17-20(23-10-24-21)26(11-25-17)22-19(29)18(28)16(8-27)30-22/h2-7,10-11,16,18-19,22,27-28H,8-9H2,1H3/q-1/t16-,18+,19-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=97.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.5 g/mol  logS: -6.45442  SlogP: 2.99182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589138  Sterimol/B1: 2.01509  Sterimol/B2: 4.08912  Sterimol/B3: 5.03755
  Sterimol/B4: 9.09061  Sterimol/L: 18.5898 
 
 Surface and Volume Properties
  Accessible surface: 681.459  Positive charged surface: 411.511  Negative charged surface: 260.25  Volume: 394.5
  Hydrophobic surface: 453.45  Hydrophilic surface: 228.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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MMs02398107
NCID-ZINC04723121