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PUBCHEM-ZINC05957898

 MMsINC code: MMs03460686
Type: Neutral
Formula: C13H18N4S2
SMILES:   s1cccc1-c1nc(SC)nc(NCCN(C)C)c1
InChI:   InChI=1/C13H18N4S2/c1-17(2)7-6-14-12-9-10(11-5-4-8-19-11)15-13(16-12)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.447 g/mol  logS: -3.93422  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030878  Sterimol/B1: 2.32964  Sterimol/B2: 3.93228  Sterimol/B3: 4.82738
  Sterimol/B4: 8.91418  Sterimol/L: 14.9793 
 
 Surface and Volume Properties
  Accessible surface: 566.811  Positive charged surface: 361.644  Negative charged surface: 205.167  Volume: 283.875
  Hydrophobic surface: 455.296  Hydrophilic surface: 111.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03460687
PUBCHEM-ZINC05957898