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CHEMBRIDGE-ZINC00616760

 MMsINC code: MMs00634745
Type: Neutral
Formula: C15H16N4O2S
SMILES:   S(CCC(O)=O)c1nc2n(c3c(c2nn1)cccc3)CCC
InChI:   InChI=1/C15H16N4O2S/c1-2-8-19-11-6-4-3-5-10(11)13-14(19)16-15(18-17-13)22-9-7-12(20)21/h3-6H,2,7-9H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -5.07433  SlogP: 3.2227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209844  Sterimol/B1: 2.08248  Sterimol/B2: 2.42665  Sterimol/B3: 3.11348
  Sterimol/B4: 9.64927  Sterimol/L: 17.1195 
 
 Surface and Volume Properties
  Accessible surface: 563.23  Positive charged surface: 327.463  Negative charged surface: 230.207  Volume: 287.25
  Hydrophobic surface: 348.13  Hydrophilic surface: 215.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00634746
CHEMBRIDGE-ZINC00616760