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IFLAB-ZINC04941639

 MMsINC code: MMs02068800
Type: Neutral
Formula: C19H24N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)N(CCC)CCC)C1
InChI:   InChI=1/C19H24N4O2S/c1-3-10-22(11-4-2)19(25)18(24)20-17-15-12-26-13-16(15)21-23(17)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -4.41744  SlogP: 3.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575359  Sterimol/B1: 2.88126  Sterimol/B2: 3.41151  Sterimol/B3: 3.58167
  Sterimol/B4: 9.27876  Sterimol/L: 15.0516 
 
 Surface and Volume Properties
  Accessible surface: 630.445  Positive charged surface: 388.74  Negative charged surface: 241.705  Volume: 358.375
  Hydrophobic surface: 468.556  Hydrophilic surface: 161.889
 
 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.