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IFLAB-ZINC04941605

 MMsINC code: MMs02068773
Type: Ionized
Formula: C19H24N5O3S+
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCC[NH+]2CCOCC2)C1
InChI:   InChI=1/C19H23N5O3S/c25-18(20-6-7-23-8-10-27-11-9-23)19(26)21-17-15-12-28-13-16(15)22-24(17)14-4-2-1-3-5-14/h1-5H,6-13H2,(H,20,25)(H,21,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -3.63045  SlogP: 0.1217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539701  Sterimol/B1: 2.56018  Sterimol/B2: 3.09349  Sterimol/B3: 4.18836
  Sterimol/B4: 10.8395  Sterimol/L: 17.8298 
 
 Surface and Volume Properties
  Accessible surface: 681.591  Positive charged surface: 473.884  Negative charged surface: 207.707  Volume: 376.75
  Hydrophobic surface: 490.965  Hydrophilic surface: 190.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02068772
IFLAB-ZINC04941605