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IBS-ZINC02400185

 MMsINC code: MMs01851598
Type: Ionized
Formula: C26H32N5OS+
SMILES:   s1c2n(nc(c2cc1C(=O)N1CC[NH+](CC1)CCn1c(ccc1C)C)C)-c1ccccc1C
InChI:   InChI=1/C26H31N5OS/c1-18-7-5-6-8-23(18)31-26-22(21(4)27-31)17-24(33-26)25(32)29-14-11-28(12-15-29)13-16-30-19(2)9-10-20(30)3/h5-10,17H,11-16H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.642 g/mol  logS: -5.25133  SlogP: 3.42948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882548  Sterimol/B1: 3.837  Sterimol/B2: 5.40426  Sterimol/B3: 6.20103
  Sterimol/B4: 6.40211  Sterimol/L: 21.6005 
 
 Surface and Volume Properties
  Accessible surface: 783.827  Positive charged surface: 496.729  Negative charged surface: 282.733  Volume: 464.375
  Hydrophobic surface: 715.266  Hydrophilic surface: 68.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01851597
IBS-ZINC02400185