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COMGENEX-ZINC04571887

 MMsINC code: MMs01147350
Type: Neutral
Formula: C17H19N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)c(ccc2)C)C(=O)NCCCC
InChI:   InChI=1/C17H19N3O2S2/c1-3-4-8-18-16(21)12-9-23-14(19-12)10-24-17-20-15-11(2)6-5-7-13(15)22-17/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=33.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -5.6111  SlogP: 4.68132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479618  Sterimol/B1: 1.969  Sterimol/B2: 4.27013  Sterimol/B3: 4.33026
  Sterimol/B4: 9.64877  Sterimol/L: 18.9756 
 
 Surface and Volume Properties
  Accessible surface: 662.046  Positive charged surface: 394.17  Negative charged surface: 267.877  Volume: 333.625
  Hydrophobic surface: 501.816  Hydrophilic surface: 160.23
 
 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.