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ENAMINE-ZINC03465525

 MMsINC code: MMs01459406
Type: Neutral
Formula: C13H17N3S2
SMILES:   s1c(nnc1SCC(C)C)Nc1ccccc1C
InChI:   InChI=1/C13H17N3S2/c1-9(2)8-17-13-16-15-12(18-13)14-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.432 g/mol  logS: -5.45777  SlogP: 4.33822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200752  Sterimol/B1: 2.77855  Sterimol/B2: 2.921  Sterimol/B3: 3.47148
  Sterimol/B4: 6.36477  Sterimol/L: 16.7141 
 
 Surface and Volume Properties
  Accessible surface: 527.661  Positive charged surface: 296.361  Negative charged surface: 231.3  Volume: 267.5
  Hydrophobic surface: 403.77  Hydrophilic surface: 123.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.