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ENAMINE-ZINC03287597

 MMsINC code: MMs01351363
Type: Ionized
Formula: C20H24N3O2S+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CC(OC(C1)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H23N3O2S/c1-12-4-6-15(7-5-12)16-11-26-20-18(16)19(24)21-17(22-20)10-23-8-13(2)25-14(3)9-23/h4-7,11,13-14H,8-10H2,1-3H3,(H,21,22,24)/p+1/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=74.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -5.87616  SlogP: 2.18902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074035  Sterimol/B1: 3.83863  Sterimol/B2: 4.09358  Sterimol/B3: 4.69564
  Sterimol/B4: 4.8307  Sterimol/L: 18.4857 
 
 Surface and Volume Properties
  Accessible surface: 642.232  Positive charged surface: 418.098  Negative charged surface: 224.133  Volume: 361.625
  Hydrophobic surface: 510.121  Hydrophilic surface: 132.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01351362
ENAMINE-ZINC03287597