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PUBCHEM-ZINC06423729

 MMsINC code: MMs03723376
Type: Neutral
Formula: C19H22N4O4S
SMILES:   S(=O)(=O)(N1CCC(N2C3C(OC2=O)Cc2c3cccc2)CC1)c1ncn(c1)C
InChI:   InChI=1/C19H22N4O4S/c1-21-11-17(20-12-21)28(25,26)22-8-6-14(7-9-22)23-18-15-5-3-2-4-13(15)10-16(18)27-19(23)24/h2-5,11-12,14,16,18H,6-10H2,1H3/t16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=103.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -2.90432  SlogP: 2.14607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542115  Sterimol/B1: 2.91023  Sterimol/B2: 3.6025  Sterimol/B3: 3.80859
  Sterimol/B4: 6.43219  Sterimol/L: 17.9694 
 
 Surface and Volume Properties
  Accessible surface: 616.395  Positive charged surface: 413.495  Negative charged surface: 202.9  Volume: 359.375
  Hydrophobic surface: 483.573  Hydrophilic surface: 132.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.