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NIH-ZINC06577095

 MMsINC code: MMs02541365
Type: Neutral
Formula: C21H28N4O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCC1Oc2c(OC1)cccc2)c1c(n(nc1C)C)C
InChI:   InChI=1/C21H28N4O5S/c1-14-20(15(2)24(3)23-14)31(27,28)25-10-8-16(9-11-25)21(26)22-12-17-13-29-18-6-4-5-7-19(18)30-17/h4-7,16-17H,8-13H2,1-3H3,(H,22,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=77.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.544 g/mol  logS: -2.78064  SlogP: 1.75304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917081  Sterimol/B1: 2.1456  Sterimol/B2: 3.99948  Sterimol/B3: 5.71749
  Sterimol/B4: 7.61785  Sterimol/L: 19.4498 
 
 Surface and Volume Properties
  Accessible surface: 706.7  Positive charged surface: 483.821  Negative charged surface: 222.879  Volume: 408.5
  Hydrophobic surface: 583.686  Hydrophilic surface: 123.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.