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IBS-ZINC02274976

 MMsINC code: MMs01821470
Type: Neutral
Formula: C19H25N5O5S
SMILES:   S(=O)(=O)(NCCO)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1
InChI:   InChI=1/C19H25N5O5S/c1-4-6-14-16-17(24(3)23-14)19(26)22-18(21-16)13-11-12(7-8-15(13)29-5-2)30(27,28)20-9-10-25/h7-8,11,20,25H,4-6,9-10H2,1-3H3,(H,21,22,26)

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Potential Energy
Epot(MMFF94)=44.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.505 g/mol  logS: -3.48573  SlogP: 1.22277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951696  Sterimol/B1: 3.39445  Sterimol/B2: 3.7928  Sterimol/B3: 5.50539
  Sterimol/B4: 9.00028  Sterimol/L: 16.7237 
 
 Surface and Volume Properties
  Accessible surface: 678.538  Positive charged surface: 475.538  Negative charged surface: 202.999  Volume: 388.375
  Hydrophobic surface: 422.397  Hydrophilic surface: 256.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.