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PUBCHEM-ZINC06252229

 MMsINC code: MMs03639605
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1cc(nc1C(N)Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(=O)N
InChI:   InChI=1/C21H22N4O3S/c22-17(21-25-18(13-29-21)20(27)24-11-19(23)26)10-14-6-8-16(9-7-14)28-12-15-4-2-1-3-5-15/h1-9,13,17H,10-12,22H2,(H2,23,26)(H,24,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=94.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -3.97651  SlogP: 2.54157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253842  Sterimol/B1: 3.52006  Sterimol/B2: 3.66348  Sterimol/B3: 4.27763
  Sterimol/B4: 7.25104  Sterimol/L: 22.2004 
 
 Surface and Volume Properties
  Accessible surface: 725.558  Positive charged surface: 420.353  Negative charged surface: 305.205  Volume: 381.375
  Hydrophobic surface: 502.019  Hydrophilic surface: 223.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.