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CHEMBRIDGE-ZINC02074824

 MMsINC code: MMs00701519
Type: Neutral
Formula: C18H15N3S3
SMILES:   s1c2c(nc1Sc1nc(nc3sc4CCCCc4c13)C)cccc2
InChI:   InChI=1/C18H15N3S3/c1-10-19-16-15(11-6-2-4-8-13(11)22-16)17(20-10)24-18-21-12-7-3-5-9-14(12)23-18/h3,5,7,9H,2,4,6,8H2,1H3

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Potential Energy
Epot(MMFF94)=87.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.537 g/mol  logS: -8.07714  SlogP: 5.63936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136511  Sterimol/B1: 2.37214  Sterimol/B2: 2.94216  Sterimol/B3: 2.97525
  Sterimol/B4: 8.83981  Sterimol/L: 16.8362 
 
 Surface and Volume Properties
  Accessible surface: 566.946  Positive charged surface: 329  Negative charged surface: 232.91  Volume: 325.75
  Hydrophobic surface: 494.002  Hydrophilic surface: 72.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.