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COMGENEX-ZINC06838144

 MMsINC code: MMs01216241
Type: Neutral
Formula: C18H23N3O2S2
SMILES:   s1c(nnc1SCc1cc(OC)ccc1)NC(=O)CCC1CCCC1
InChI:   InChI=1/C18H23N3O2S2/c1-23-15-8-4-7-14(11-15)12-24-18-21-20-17(25-18)19-16(22)10-9-13-5-2-3-6-13/h4,7-8,11,13H,2-3,5-6,9-10,12H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=62.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.533 g/mol  logS: -7.64979  SlogP: 5.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270662  Sterimol/B1: 2.3859  Sterimol/B2: 4.01449  Sterimol/B3: 4.4282
  Sterimol/B4: 5.47053  Sterimol/L: 22.8399 
 
 Surface and Volume Properties
  Accessible surface: 684.309  Positive charged surface: 446.818  Negative charged surface: 237.492  Volume: 351.875
  Hydrophobic surface: 537.575  Hydrophilic surface: 146.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.