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ENAMINE-ZINC03287597

 MMsINC code: MMs01351362
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1cc(c2c1N=C(NC2=O)CN1CC(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)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=101.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.90055  SlogP: 3.60612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491313  Sterimol/B1: 3.29529  Sterimol/B2: 3.66081  Sterimol/B3: 4.17097
  Sterimol/B4: 5.1632  Sterimol/L: 18.3132 
 
 Surface and Volume Properties
  Accessible surface: 622.271  Positive charged surface: 397.13  Negative charged surface: 225.14  Volume: 353.75
  Hydrophobic surface: 503.428  Hydrophilic surface: 118.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01351363
ENAMINE-ZINC03287597