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NANOSIN-ZINC02030310

 MMsINC code: MMs02202003
Type: Neutral
Formula: C20H15BrN4O5S2
SMILES:   Brc1cc2C=C(C(=O)Nc3ccc(S(=O)(=O)Nc4sc(nn4)CC)cc3)C(Oc2cc1)=O
InChI:   InChI=1/C20H15BrN4O5S2/c1-2-17-23-24-20(31-17)25-32(28,29)14-6-4-13(5-7-14)22-18(26)15-10-11-9-12(21)3-8-16(11)30-19(15)27/h3-10H,2H2,1H3,(H,22,26)(H,24,25)

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Potential Energy
Epot(MMFF94)=66.2808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.399 g/mol  logS: -7.66152  SlogP: 3.60487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224505  Sterimol/B1: 2.55453  Sterimol/B2: 3.54789  Sterimol/B3: 3.74353
  Sterimol/B4: 9.90108  Sterimol/L: 19.6344 
 
 Surface and Volume Properties
  Accessible surface: 730.868  Positive charged surface: 323.883  Negative charged surface: 406.984  Volume: 405.75
  Hydrophobic surface: 503.261  Hydrophilic surface: 227.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.