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CHEMDIV-ZINC06821279

 MMsINC code: MMs01043989
Type: Ionized
Formula: C22H35N4OS+
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NCCC[NH+](CC)CC)c(cc(c2)C)C
InChI:   InChI=1/C22H34N4OS/c1-5-25(6-2)11-8-10-23-21(27)18-9-7-12-26(15-18)22-24-20-17(4)13-16(3)14-19(20)28-22/h13-14,18H,5-12,15H2,1-4H3,(H,23,27)/p+1/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.615 g/mol  logS: -4.44465  SlogP: 2.56054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446666  Sterimol/B1: 2.11517  Sterimol/B2: 5.14176  Sterimol/B3: 6.45042
  Sterimol/B4: 7.29491  Sterimol/L: 19.7029 
 
 Surface and Volume Properties
  Accessible surface: 751.031  Positive charged surface: 556.504  Negative charged surface: 194.527  Volume: 419.75
  Hydrophobic surface: 625.901  Hydrophilic surface: 125.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs01043988
CHEMDIV-ZINC06821279