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ENAMINE-ZINC03243553

 MMsINC code: MMs01326274
Type: Neutral
Formula: C22H32N4O2S
SMILES:   S=C1N(CC2OCCC2)C(=NN1CN(C)C1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C22H32N4O2S/c1-24(18-7-4-3-5-8-18)16-26-22(29)25(15-20-9-6-14-28-20)21(23-26)17-10-12-19(27-2)13-11-17/h10-13,18,20H,3-9,14-16H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -4.95798  SlogP: 3.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449294  Sterimol/B1: 2.20438  Sterimol/B2: 5.03629  Sterimol/B3: 6.11397
  Sterimol/B4: 8.28074  Sterimol/L: 17.2543 
 
 Surface and Volume Properties
  Accessible surface: 703.384  Positive charged surface: 537.928  Negative charged surface: 165.457  Volume: 411.375
  Hydrophobic surface: 619.234  Hydrophilic surface: 84.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.