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COMGENEX-ZINC05096500

 MMsINC code: MMs01174466
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1c(cnc1NC(=O)CN(CC1CC1)C(=O)CC(C)C)C
InChI:   InChI=1/C15H23N3O2S/c1-10(2)6-14(20)18(8-12-4-5-12)9-13(19)17-15-16-7-11(3)21-15/h7,10,12H,4-6,8-9H2,1-3H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.30659  SlogP: 2.67472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675319  Sterimol/B1: 2.90108  Sterimol/B2: 4.29478  Sterimol/B3: 5.24493
  Sterimol/B4: 6.60829  Sterimol/L: 16.4128 
 
 Surface and Volume Properties
  Accessible surface: 585.497  Positive charged surface: 401.605  Negative charged surface: 183.892  Volume: 308.125
  Hydrophobic surface: 428.314  Hydrophilic surface: 157.183
 
 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: no related molecules available.