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CHEMDIV-ZINC02941242

 MMsINC code: MMs00895574
Type: Neutral
Formula: C22H32N4O2S
SMILES:   S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NCCCN1CCCCC1
InChI:   InChI=1/C22H32N4O2S/c27-20(23-10-7-13-25-11-3-1-4-12-25)17-8-9-19-18(16-17)24-21(28)22(29-19)26-14-5-2-6-15-26/h8-9,16,22H,1-7,10-15H2,(H,23,27)(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -4.28992  SlogP: 3.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387517  Sterimol/B1: 3.10578  Sterimol/B2: 4.03374  Sterimol/B3: 5.20379
  Sterimol/B4: 5.80104  Sterimol/L: 20.0788 
 
 Surface and Volume Properties
  Accessible surface: 704.393  Positive charged surface: 518.685  Negative charged surface: 185.708  Volume: 403.875
  Hydrophobic surface: 561.152  Hydrophilic surface: 143.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00895575
CHEMDIV-ZINC02941242