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CHEMBRIDGE-ZINC00751898

 MMsINC code: MMs00642700
Type: Neutral
Formula: C18H18N2O4S2
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)

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Potential Energy
Epot(MMFF94)=186.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -5.86018  SlogP: 3.69077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201885  Sterimol/B1: 2.55519  Sterimol/B2: 3.93838  Sterimol/B3: 4.72807
  Sterimol/B4: 5.00724  Sterimol/L: 19.5411 
 
 Surface and Volume Properties
  Accessible surface: 609.2  Positive charged surface: 336.613  Negative charged surface: 272.586  Volume: 337.625
  Hydrophobic surface: 366.772  Hydrophilic surface: 242.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00642701
CHEMBRIDGE-ZINC00751898