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ENAMINE-ZINC06508959

 MMsINC code: MMs01665306
Type: Neutral
Formula: C21H24N3O3S+
SMILES:   s1c2c(nc1C1[NH+](CCC1)CC(=O)c1[nH]c(C)c(C(OC)=O)c1C)cccc2
InChI:   InChI=1/C21H23N3O3S/c1-12-18(21(26)27-3)13(2)22-19(12)16(25)11-24-10-6-8-15(24)20-23-14-7-4-5-9-17(14)28-20/h4-5,7,9,15,22H,6,8,10-11H2,1-3H3/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=68.3184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -3.85223  SlogP: 2.72604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124498  Sterimol/B1: 2.01875  Sterimol/B2: 6.00291  Sterimol/B3: 6.21661
  Sterimol/B4: 7.33165  Sterimol/L: 17.9847 
 
 Surface and Volume Properties
  Accessible surface: 678.932  Positive charged surface: 456.425  Negative charged surface: 222.507  Volume: 381.375
  Hydrophobic surface: 583.304  Hydrophilic surface: 95.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01665307
ENAMINE-ZINC06508959