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CHEMBRIDGE-ZINC00306326

 MMsINC code: MMs00605131
Type: Neutral
Formula: C15H21N3S2
SMILES:   s1c(nnc1SCc1c(cc(cc1C)C(C)(C)C)C)N
InChI:   InChI=1/C15H21N3S2/c1-9-6-11(15(3,4)5)7-10(2)12(9)8-19-14-18-17-13(16)20-14/h6-7H,8H2,1-5H3,(H2,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.486 g/mol  logS: -7.40243  SlogP: 4.59334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525553  Sterimol/B1: 2.24416  Sterimol/B2: 2.98178  Sterimol/B3: 4.26277
  Sterimol/B4: 7.24928  Sterimol/L: 17.3305 
 
 Surface and Volume Properties
  Accessible surface: 554.652  Positive charged surface: 320.691  Negative charged surface: 233.961  Volume: 299.75
  Hydrophobic surface: 346.401  Hydrophilic surface: 208.251
 
 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.