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NIH-ZINC06531122

 MMsINC code: MMs02540027
Type: Ionized
Formula: C24H29N8O2S+
SMILES:   S(CCn1c2c(nc1N1CC[NH+](CC1)Cc1ccccc1)N(C)C(=O)NC2=O)c1nc(ccn
1)C
InChI:   InChI=1/C24H28N8O2S/c1-17-8-9-25-22(26-17)35-15-14-32-19-20(29(2)24(34)28-21(19)33)27-23(32)31-12-10-30(11-13-31)16-18-6-4-3-5-7-18/h3-9H,10-16H2,1-2H3,(H,28,33,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.616 g/mol  logS: -5.74744  SlogP: 1.51132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15016  Sterimol/B1: 1.969  Sterimol/B2: 4.02868  Sterimol/B3: 4.76481
  Sterimol/B4: 12.5371  Sterimol/L: 17.6011 
 
 Surface and Volume Properties
  Accessible surface: 748.818  Positive charged surface: 516.518  Negative charged surface: 232.3  Volume: 463.75
  Hydrophobic surface: 528.841  Hydrophilic surface: 219.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs02540026
NIH-ZINC06531122