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PUBCHEM-ZINC02726881

 MMsINC code: MMs02912476
Type: Neutral
Formula: C18H23N3O3S
SMILES:   s1c2c(CCCC2)c(C(OCCC)=O)c1NC(=O)c1nn(cc1)CC
InChI:   InChI=1/C18H23N3O3S/c1-3-11-24-18(23)15-12-7-5-6-8-14(12)25-17(15)19-16(22)13-9-10-21(4-2)20-13/h9-10H,3-8,11H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=65.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -4.12958  SlogP: 3.92874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381407  Sterimol/B1: 2.15735  Sterimol/B2: 2.71861  Sterimol/B3: 4.01572
  Sterimol/B4: 11.3379  Sterimol/L: 16.4094 
 
 Surface and Volume Properties
  Accessible surface: 654.841  Positive charged surface: 445.976  Negative charged surface: 208.865  Volume: 340
  Hydrophobic surface: 506.984  Hydrophilic surface: 147.857
 
 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.