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CHEMDIV-ZINC06749461

 MMsINC code: MMs01012170
Type: Neutral
Formula: C17H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)N2CCCCC2C)cc1C
InChI:   InChI=1/C17H20N4O2S/c1-11-5-3-4-6-19(11)16(22)9-21-17(23)14-8-15-13(7-12(2)24-15)20(14)10-18-21/h7-8,10-11H,3-6,9H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -3.48485  SlogP: 2.65942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618542  Sterimol/B1: 3.47516  Sterimol/B2: 4.24641  Sterimol/B3: 4.30004
  Sterimol/B4: 4.89103  Sterimol/L: 18.395 
 
 Surface and Volume Properties
  Accessible surface: 582.302  Positive charged surface: 372.221  Negative charged surface: 210.081  Volume: 317.25
  Hydrophobic surface: 464.125  Hydrophilic surface: 118.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.