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IFLAB-ZINC02694807

 MMsINC code: MMs01994791
Type: Ionized
Formula: C18H13N4O5S2-
SMILES:   s1c2cc(S(=O)([O-])=[NH])ccc2nc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O
)C
InChI:   InChI=1/C18H14N4O5S2/c1-9(22-16(24)11-4-2-3-5-12(11)17(22)25)15(23)21-18-20-13-7-6-10(29(19,26)27)8-14(13)28-18/h2-9H,1H3,(H3,19,20,21,23,26,27)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=43.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.457 g/mol  logS: -5.79622  SlogP: 1.8911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489347  Sterimol/B1: 2.1517  Sterimol/B2: 3.18487  Sterimol/B3: 4.86392
  Sterimol/B4: 6.96758  Sterimol/L: 19.7754 
 
 Surface and Volume Properties
  Accessible surface: 640.673  Positive charged surface: 280.377  Negative charged surface: 360.296  Volume: 347.125
  Hydrophobic surface: 386.055  Hydrophilic surface: 254.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01994790
IFLAB-ZINC02694807