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CHEMDIV-ZINC02922413

 MMsINC code: MMs00891555
Type: Ionized
Formula: C22H32N5O4S+
SMILES:   s1c2N=CN(CC(=O)N3CCCCC3C)C(=O)c2c(C)c1C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C22H31N5O4S/c1-15-5-3-4-7-27(15)17(28)13-26-14-24-21-18(22(26)30)16(2)19(32-21)20(29)23-6-8-25-9-11-31-12-10-25/h14-15H,3-13H2,1-2H3,(H,23,29)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.595 g/mol  logS: -3.71919  SlogP: 0.21802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034426  Sterimol/B1: 2.26679  Sterimol/B2: 2.80516  Sterimol/B3: 5.17008
  Sterimol/B4: 6.33104  Sterimol/L: 23.5877 
 
 Surface and Volume Properties
  Accessible surface: 758.87  Positive charged surface: 575.188  Negative charged surface: 183.681  Volume: 437.25
  Hydrophobic surface: 585.716  Hydrophilic surface: 173.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs00891554
CHEMDIV-ZINC02922413