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OTAVA-ZINC02889907

 MMsINC code: MMs02581439
Type: Neutral
Formula: C21H20N2O6S2
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1N1C(=O)C(Sc2ncccc2C(O)=O)CC1=O)C
InChI:   InChI=1/C21H20N2O6S2/c1-10-5-6-11-13(8-10)31-19(16(11)21(28)29-2)23-15(24)9-14(18(23)25)30-17-12(20(26)27)4-3-7-22-17/h3-4,7,10,14H,5-6,8-9H2,1-2H3,(H,26,27)/t10-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=103.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.531 g/mol  logS: -5.68808  SlogP: 3.17684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157246  Sterimol/B1: 3.68551  Sterimol/B2: 3.99886  Sterimol/B3: 6.20604
  Sterimol/B4: 6.96591  Sterimol/L: 17.4134 
 
 Surface and Volume Properties
  Accessible surface: 672.397  Positive charged surface: 437.195  Negative charged surface: 235.202  Volume: 392.5
  Hydrophobic surface: 472.302  Hydrophilic surface: 200.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02581440
OTAVA-ZINC02889907