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CHEMDIV-ZINC04925358

 MMsINC code: MMs00968739
Type: Neutral
Formula: C19H25N5O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N1CCN(CC1)c1ccccc1)c1nc[nH]c1
InChI:   InChI=1/C19H25N5O3S/c25-19(23-11-9-22(10-12-23)17-6-2-1-3-7-17)16-5-4-8-24(14-16)28(26,27)18-13-20-15-21-18/h1-3,6-7,13,15-16H,4-5,8-12,14H2,(H,20,21)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=147.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.507 g/mol  logS: -2.45995  SlogP: 1.1592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845548  Sterimol/B1: 4.05048  Sterimol/B2: 4.21979  Sterimol/B3: 4.47668
  Sterimol/B4: 6.43582  Sterimol/L: 17.0613 
 
 Surface and Volume Properties
  Accessible surface: 633.533  Positive charged surface: 435.268  Negative charged surface: 198.265  Volume: 367.125
  Hydrophobic surface: 481.047  Hydrophilic surface: 152.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.