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CHEMDIV-ZINC04925415

 MMsINC code: MMs00968749
Type: Neutral
Formula: C18H25N5O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(N(C)C)cc1)c1nc[nH]c1
InChI:   InChI=1/C18H25N5O3S/c1-22(2)16-7-5-14(6-8-16)10-20-18(24)15-4-3-9-23(12-15)27(25,26)17-11-19-13-21-17/h5-8,11,13,15H,3-4,9-10,12H2,1-2H3,(H,19,21)(H,20,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=74.2904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.496 g/mol  logS: -2.39066  SlogP: 1.4592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846906  Sterimol/B1: 2.96054  Sterimol/B2: 4.0329  Sterimol/B3: 5.64546
  Sterimol/B4: 5.9544  Sterimol/L: 18.2892 
 
 Surface and Volume Properties
  Accessible surface: 657.425  Positive charged surface: 479.179  Negative charged surface: 178.246  Volume: 360.375
  Hydrophobic surface: 497.512  Hydrophilic surface: 159.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.