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IBS-ZINC02271538

 MMsINC code: MMs01820311
Type: Neutral
Formula: C21H29N5O4S
SMILES:   S(=O)(=O)(NC(C)(C)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)c
c1
InChI:   InChI=1/C21H29N5O4S/c1-7-9-15-17-18(26(6)24-15)20(27)23-19(22-17)14-12-13(10-11-16(14)30-8-2)31(28,29)25-21(3,4)5/h10-12,25H,7-9H2,1-6H3,(H,22,23,27)

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Potential Energy
Epot(MMFF94)=71.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.56 g/mol  logS: -4.6699  SlogP: 3.02897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08542  Sterimol/B1: 3.02088  Sterimol/B2: 3.68428  Sterimol/B3: 5.44176
  Sterimol/B4: 9.05569  Sterimol/L: 16.742 
 
 Surface and Volume Properties
  Accessible surface: 690.004  Positive charged surface: 472.769  Negative charged surface: 217.235  Volume: 416.375
  Hydrophobic surface: 445.145  Hydrophilic surface: 244.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.