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IBS-ZINC02273695

 MMsINC code: MMs01821086
Type: Neutral
Formula: C21H29N5O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1
InChI:   InChI=1/C21H29N5O4S/c1-6-10-16-18-19(25(5)24-16)21(27)23-20(22-18)15-13-14(11-12-17(15)30-9-4)31(28,29)26(7-2)8-3/h11-13H,6-10H2,1-5H3,(H,22,23,27)

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Potential Energy
Epot(MMFF94)=51.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.56 g/mol  logS: -4.41827  SlogP: 2.98267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687686  Sterimol/B1: 2.55345  Sterimol/B2: 4.09254  Sterimol/B3: 5.24714
  Sterimol/B4: 8.80746  Sterimol/L: 17.5723 
 
 Surface and Volume Properties
  Accessible surface: 686.232  Positive charged surface: 476.2  Negative charged surface: 210.032  Volume: 418.5
  Hydrophobic surface: 472.69  Hydrophilic surface: 213.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.