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COMGENEX-ZINC04781831

 MMsINC code: MMs01160386
Type: Neutral
Formula: C17H19N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NCC(C)C
InChI:   InChI=1/C17H19N3O2S2/c1-10(2)7-18-16(21)13-8-23-15(19-13)9-24-17-20-12-6-11(3)4-5-14(12)22-17/h4-6,8,10H,7,9H2,1-3H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=37.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -5.6111  SlogP: 4.53722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356975  Sterimol/B1: 3.14898  Sterimol/B2: 3.46289  Sterimol/B3: 4.57504
  Sterimol/B4: 7.69077  Sterimol/L: 19.7379 
 
 Surface and Volume Properties
  Accessible surface: 654.019  Positive charged surface: 375.336  Negative charged surface: 278.683  Volume: 332.625
  Hydrophobic surface: 475.94  Hydrophilic surface: 178.079
 
 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.