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IFLAB-ZINC04569403

 MMsINC code: MMs02059761
Type: Neutral
Formula: C19H30N4O5S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCCN(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H30N4O5S/c1-22(2)12-5-11-20-18(24)19(25)21-14-15-6-4-13-23(15)29(26,27)17-9-7-16(28-3)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3,(H,20,24)(H,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.538 g/mol  logS: -2.346  SlogP: 0.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352547  Sterimol/B1: 3.40799  Sterimol/B2: 4.85227  Sterimol/B3: 5.23261
  Sterimol/B4: 6.15141  Sterimol/L: 22.3024 
 
 Surface and Volume Properties
  Accessible surface: 743.225  Positive charged surface: 558.049  Negative charged surface: 185.176  Volume: 399
  Hydrophobic surface: 581.009  Hydrophilic surface: 162.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02059762
IFLAB-ZINC04569403