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CHEMBRIDGE-ZINC00751898

 MMsINC code: MMs00642701
Type: Ionized
Formula: C18H17N2O4S2-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=S)NC(=O)c1ccccc1
InChI:   InChI=1/C18H18N2O4S2/c1-18(2)8-11-12(9-24-18)26-15(13(11)16(22)23)20-17(25)19-14(21)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,19,20,21,25)/p-1

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Potential Energy
Epot(MMFF94)=63.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -6.12063  SlogP: 2.35607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265117  Sterimol/B1: 2.57821  Sterimol/B2: 3.49823  Sterimol/B3: 4.19329
  Sterimol/B4: 6.60785  Sterimol/L: 19.0445 
 
 Surface and Volume Properties
  Accessible surface: 615.561  Positive charged surface: 327.003  Negative charged surface: 288.558  Volume: 342.875
  Hydrophobic surface: 384.058  Hydrophilic surface: 231.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00642700
CHEMBRIDGE-ZINC00751898