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NCID-ZINC05217279

 MMsINC code: MMs02449744
Type: Neutral
Formula: C12H17ClN6O3S
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(SCCCN)C(O)C1O
InChI:   InChI=1/C12H17ClN6O3S/c13-12-17-8(15)5-9(18-12)19(4-16-5)10-6(20)7(21)11(22-10)23-3-1-2-14/h4,6-7,10-11,20-21H,1-3,14H2,(H2,15,17,18)/t6-,7+,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.826 g/mol  logS: -3.26699  SlogP: -0.1839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0502566  Sterimol/B1: 3.19501  Sterimol/B2: 4.01897  Sterimol/B3: 4.08643
  Sterimol/B4: 6.73848  Sterimol/L: 17.5845 
 
 Surface and Volume Properties
  Accessible surface: 577.561  Positive charged surface: 376.209  Negative charged surface: 201.352  Volume: 297.75
  Hydrophobic surface: 262.254  Hydrophilic surface: 315.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02449745
NCID-ZINC05217279