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NANOSIN-ZINC02030338

 MMsINC code: MMs02202015
Type: Neutral
Formula: C20H19BrN2OS
SMILES:   Brc1ccc(cc1)C=1SC(C)=C(N(N=1)CC=C)c1ccc(OC)cc1
InChI:   InChI=1/C20H19BrN2OS/c1-4-13-23-19(15-7-11-18(24-3)12-8-15)14(2)25-20(22-23)16-5-9-17(21)10-6-16/h4-12H,1,13H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.355 g/mol  logS: -6.20758  SlogP: 5.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650539  Sterimol/B1: 2.33946  Sterimol/B2: 3.4137  Sterimol/B3: 3.93214
  Sterimol/B4: 8.8843  Sterimol/L: 19.7325 
 
 Surface and Volume Properties
  Accessible surface: 631.578  Positive charged surface: 337.076  Negative charged surface: 294.502  Volume: 361.875
  Hydrophobic surface: 528.721  Hydrophilic surface: 102.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.