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COMGENEX-ZINC06837026

 MMsINC code: MMs01215452
Type: Neutral
Formula: C14H17N3OS2
SMILES:   s1c(nnc1SCCCC)NC(=O)Cc1ccccc1
InChI:   InChI=1/C14H17N3OS2/c1-2-3-9-19-14-17-16-13(20-14)15-12(18)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=44.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.442 g/mol  logS: -6.02189  SlogP: 3.61147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314861  Sterimol/B1: 3.37132  Sterimol/B2: 3.61676  Sterimol/B3: 3.6189
  Sterimol/B4: 6.55447  Sterimol/L: 18.3204 
 
 Surface and Volume Properties
  Accessible surface: 578.66  Positive charged surface: 336.983  Negative charged surface: 241.677  Volume: 287
  Hydrophobic surface: 429.304  Hydrophilic surface: 149.356
 
 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.