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PUBCHEM-ZINC00690282

 MMsINC code: MMs02728419
Type: Ionized
Formula: C29H34N5O3S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1C)C1CC1)CC(=O)N1CC[NH+](CC1)Cc
1ccccc1
InChI:   InChI=1/C29H33N5O3S/c1-21-7-5-6-10-25(21)28(37)34(24-11-12-24)19-26(35)31-29-30-23(20-38-29)17-27(36)33-15-13-32(14-16-33)18-22-8-3-2-4-9-22/h2-10,20,24H,11-19H2,1H3,(H,30,31,35)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.689 g/mol  logS: -5.96389  SlogP: 2.43099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397682  Sterimol/B1: 2.14694  Sterimol/B2: 4.55787  Sterimol/B3: 6.07551
  Sterimol/B4: 6.13737  Sterimol/L: 23.4799 
 
 Surface and Volume Properties
  Accessible surface: 868.986  Positive charged surface: 569.271  Negative charged surface: 299.715  Volume: 521
  Hydrophobic surface: 704.418  Hydrophilic surface: 164.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02728418
PUBCHEM-ZINC00690282