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CHEMSTAR-ZINC04556154

 MMsINC code: MMs01119254
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1cccc(C)c1O)CCN(C2)CC
InChI:   InChI=1/C18H21N3O2S/c1-3-21-8-7-11-13(9-21)24-18-14(11)17(23)19-16(20-18)12-6-4-5-10(2)15(12)22/h4-6,16,20,22H,3,7-9H2,1-2H3,(H,19,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=54.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.34196  SlogP: 3.93089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164446  Sterimol/B1: 2.76003  Sterimol/B2: 3.65907  Sterimol/B3: 5.49908
  Sterimol/B4: 7.00373  Sterimol/L: 15.4869 
 
 Surface and Volume Properties
  Accessible surface: 572.013  Positive charged surface: 388.262  Negative charged surface: 183.751  Volume: 323.5
  Hydrophobic surface: 443.335  Hydrophilic surface: 128.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01119255
CHEMSTAR-ZINC04556154