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MAYBRIDGE-ZINC04333658

 MMsINC code: MMs02167519
Type: Neutral
Formula: C15H12N5S3+
SMILES:   S1c2c(ncnc2Sc2[nH+]c3c([nH]2)cccc3)N(CC=C)C1=S
InChI:   InChI=1/C15H11N5S3/c1-2-7-20-12-11(22-15(20)21)13(17-8-16-12)23-14-18-9-5-3-4-6-10(9)19-14/h2-6,8H,1,7H2,(H,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.43645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.494 g/mol  logS: -7.44729  SlogP: 3.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020656  Sterimol/B1: 2.17055  Sterimol/B2: 2.44607  Sterimol/B3: 3.82494
  Sterimol/B4: 7.47418  Sterimol/L: 16.9283 
 
 Surface and Volume Properties
  Accessible surface: 565.644  Positive charged surface: 302.218  Negative charged surface: 263.426  Volume: 307.75
  Hydrophobic surface: 298.443  Hydrophilic surface: 267.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02167520
MAYBRIDGE-ZINC04333658