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PUBCHEM-ZINC03291129

 MMsINC code: MMs03011103
Type: Neutral
Formula: C21H32N4O3S
SMILES:   S=C1N(c2cc(OCC)ccc2N1CN1CC(O)CCC1)CN1CC(O)CCC1
InChI:   InChI=1/C21H32N4O3S/c1-2-28-18-7-8-19-20(11-18)25(15-23-10-4-6-17(27)13-23)21(29)24(19)14-22-9-3-5-16(26)12-22/h7-8,11,16-17,26-27H,2-6,9-10,12-15H2,1H3/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.578 g/mol  logS: -3.36914  SlogP: 1.825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640988  Sterimol/B1: 2.42254  Sterimol/B2: 3.15495  Sterimol/B3: 3.92939
  Sterimol/B4: 12.3615  Sterimol/L: 16.5865 
 
 Surface and Volume Properties
  Accessible surface: 704.883  Positive charged surface: 525.034  Negative charged surface: 179.849  Volume: 405.625
  Hydrophobic surface: 502.4  Hydrophilic surface: 202.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.