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NANOSIN-ZINC04755905

 MMsINC code: MMs02212341
Type: Ionized
Formula: C16H10NO2S2-
SMILES:   s1c(ccc1\C=N\c1ccc(cc1)C(=O)[O-])-c1ccsc1
InChI:   InChI=1/C16H11NO2S2/c18-16(19)11-1-3-13(4-2-11)17-9-14-5-6-15(21-14)12-7-8-20-10-12/h1-10H,(H,18,19)/p-1/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.39507  SlogP: 3.5907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042955  Sterimol/B1: 2.40517  Sterimol/B2: 3.53952  Sterimol/B3: 4.75171
  Sterimol/B4: 4.96846  Sterimol/L: 18.6564 
 
 Surface and Volume Properties
  Accessible surface: 543.655  Positive charged surface: 214.911  Negative charged surface: 328.744  Volume: 279.875
  Hydrophobic surface: 437.648  Hydrophilic surface: 106.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02212340
NANOSIN-ZINC04755905