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NANOSIN-ZINC03639909

 MMsINC code: MMs02203016
Type: Neutral
Formula: C17H12BrNO4S2
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C\1/SC(=S)N(CCC(O)=O)C/1=O
InChI:   InChI=1/C17H12BrNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.322 g/mol  logS: -7.35285  SlogP: 4.385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018813  Sterimol/B1: 3.05668  Sterimol/B2: 3.36997  Sterimol/B3: 4.10413
  Sterimol/B4: 6.90162  Sterimol/L: 19.3067 
 
 Surface and Volume Properties
  Accessible surface: 625.155  Positive charged surface: 252.388  Negative charged surface: 372.767  Volume: 338.25
  Hydrophobic surface: 398.441  Hydrophilic surface: 226.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02203017
NANOSIN-ZINC03639909