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ENAMINE-ZINC04948963

 MMsINC code: MMs01569242
Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1c(ccc1C)C1C2=C(NC=3N(C)C(=O)N(C)C(=O)C1=3)c1c(cccc1)C2=O
InChI:   InChI=1/C21H17N3O3S/c1-10-8-9-13(28-10)14-15-17(11-6-4-5-7-12(11)18(15)25)22-19-16(14)20(26)24(3)21(27)23(19)2/h4-9,14,22H,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -5.1078  SlogP: 3.08632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191651  Sterimol/B1: 2.29215  Sterimol/B2: 2.51029  Sterimol/B3: 6.17953
  Sterimol/B4: 10.6891  Sterimol/L: 14.9139 
 
 Surface and Volume Properties
  Accessible surface: 608.7  Positive charged surface: 383.655  Negative charged surface: 225.044  Volume: 348.625
  Hydrophobic surface: 502.834  Hydrophilic surface: 105.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.