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IBS-ZINC05215467

 MMsINC code: MMs01931759
Type: Ionized
Formula: C23H29N4OS+
SMILES:   s1c2n(nc(c2cc1C(=O)N1CC[NH+](CC1)C1CCCC1)C)-c1ccccc1C
InChI:   InChI=1/C23H28N4OS/c1-16-7-3-6-10-20(16)27-23-19(17(2)24-27)15-21(29-23)22(28)26-13-11-25(12-14-26)18-8-4-5-9-18/h3,6-7,10,15,18H,4-5,8-9,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.578 g/mol  logS: -5.4489  SlogP: 2.98714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893988  Sterimol/B1: 3.90777  Sterimol/B2: 5.47342  Sterimol/B3: 5.66476
  Sterimol/B4: 6.20143  Sterimol/L: 18.768 
 
 Surface and Volume Properties
  Accessible surface: 697.39  Positive charged surface: 468.028  Negative charged surface: 225.088  Volume: 405.625
  Hydrophobic surface: 643.04  Hydrophilic surface: 54.35
 
 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: 1
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Parent related molecule:


MMs01931758
IBS-ZINC05215467