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IFLAB-ZINC04941589

 MMsINC code: MMs02068755
Type: Neutral
Formula: C19H24N4O3S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCCOC(C)C)C1
InChI:   InChI=1/C19H24N4O3S/c1-13(2)26-10-6-9-20-18(24)19(25)21-17-15-11-27-12-16(15)22-23(17)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,20,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=125.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -4.4643  SlogP: 3.0217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284698  Sterimol/B1: 2.84205  Sterimol/B2: 3.877  Sterimol/B3: 6.1809
  Sterimol/B4: 7.11615  Sterimol/L: 19.254 
 
 Surface and Volume Properties
  Accessible surface: 696.64  Positive charged surface: 447.412  Negative charged surface: 249.228  Volume: 367.75
  Hydrophobic surface: 493.68  Hydrophilic surface: 202.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.