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PUBCHEM-ZINC06565182

 MMsINC code: MMs03800009
Type: Neutral
Formula: C19H18N4OS2
SMILES:   s1c2NC(=S)N(CCCn3ccnc3)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C19H18N4OS2/c1-13-15(14-6-3-2-4-7-14)16-17(26-13)21-19(25)23(18(16)24)10-5-9-22-11-8-20-12-22/h2-4,6-8,11-12H,5,9-10H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.512 g/mol  logS: -6.26599  SlogP: 4.42932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817103  Sterimol/B1: 2.50988  Sterimol/B2: 4.9006  Sterimol/B3: 5.00406
  Sterimol/B4: 7.0041  Sterimol/L: 15.5872 
 
 Surface and Volume Properties
  Accessible surface: 622.552  Positive charged surface: 370.422  Negative charged surface: 252.13  Volume: 351
  Hydrophobic surface: 482.694  Hydrophilic surface: 139.858
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.