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NCID-ZINC05641557

 MMsINC code: MMs02482378
Type: Neutral
Formula: C15H22N4O3S
SMILES:   S(CC1OC(n2c3c(nc2)c(ncc3)N)C(O)C1O)CC(C)C
InChI:   InChI=1/C15H22N4O3S/c1-8(2)5-23-6-10-12(20)13(21)15(22-10)19-7-18-11-9(19)3-4-17-14(11)16/h3-4,7-8,10,12-13,15,20-21H,5-6H2,1-2H3,(H2,16,17)/t10-,12+,13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=94.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.432 g/mol  logS: -1.96235  SlogP: 1.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605126  Sterimol/B1: 2.30563  Sterimol/B2: 3.13058  Sterimol/B3: 4.28633
  Sterimol/B4: 7.58424  Sterimol/L: 16.9318 
 
 Surface and Volume Properties
  Accessible surface: 587.222  Positive charged surface: 445.152  Negative charged surface: 142.07  Volume: 311.875
  Hydrophobic surface: 325.271  Hydrophilic surface: 261.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02482379
NCID-ZINC05641557