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IFLAB-ZINC04941640

 MMsINC code: MMs02068801
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)N2CCCCC2)C1
InChI:   InChI=1/C18H20N4O2S/c23-17(18(24)21-9-5-2-6-10-21)19-16-14-11-25-12-15(14)20-22(16)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -4.11363  SlogP: 3.1029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101573  Sterimol/B1: 2.52141  Sterimol/B2: 3.44851  Sterimol/B3: 4.61454
  Sterimol/B4: 10.5629  Sterimol/L: 14.15 
 
 Surface and Volume Properties
  Accessible surface: 590.089  Positive charged surface: 355.908  Negative charged surface: 234.182  Volume: 325.625
  Hydrophobic surface: 449.667  Hydrophilic surface: 140.422
 
 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.