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OTAVA-ZINC03193150

 MMsINC code: MMs02581983
Type: Ionized
Formula: C15H11NO5S2-2
SMILES:   S1\C(=C/c2ccccc2C(=O)[O-])\C(=O)N(CCCC(=O)[O-])C1=S
InChI:   InChI=1/C15H13NO5S2/c17-12(18)6-3-7-16-13(19)11(23-15(16)22)8-9-4-1-2-5-10(9)14(20)21/h1-2,4-5,8H,3,6-7H2,(H,17,18)(H,20,21)/p-2/b11-8-

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Potential Energy
Epot(MMFF94)=35.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.387 g/mol  logS: -4.80778  SlogP: -0.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425008  Sterimol/B1: 3.52609  Sterimol/B2: 3.59544  Sterimol/B3: 4.50531
  Sterimol/B4: 6.70648  Sterimol/L: 17.4695 
 
 Surface and Volume Properties
  Accessible surface: 556.866  Positive charged surface: 230.137  Negative charged surface: 326.728  Volume: 294.125
  Hydrophobic surface: 246.253  Hydrophilic surface: 310.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02581982
OTAVA-ZINC03193150