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ENAMINE-ZINC02650843

 MMsINC code: MMs01275318
Type: Neutral
Formula: C19H18N4S3
SMILES:   s1c2ncnc(SCc3nc(sc3)Nc3ccc(cc3)C)c2c(C)c1C
InChI:   InChI=1/C19H18N4S3/c1-11-4-6-14(7-5-11)22-19-23-15(9-25-19)8-24-17-16-12(2)13(3)26-18(16)21-10-20-17/h4-7,9-10H,8H2,1-3H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.579 g/mol  logS: -7.84562  SlogP: 6.37536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332248  Sterimol/B1: 3.62609  Sterimol/B2: 3.77827  Sterimol/B3: 4.08492
  Sterimol/B4: 6.99934  Sterimol/L: 20.2374 
 
 Surface and Volume Properties
  Accessible surface: 659.82  Positive charged surface: 375.584  Negative charged surface: 278.944  Volume: 359.375
  Hydrophobic surface: 522.74  Hydrophilic surface: 137.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.