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NCID-ZINC04723124

 MMsINC code: MMs02398112
Type: Neutral
Formula: C14H21N5O4S
SMILES:   S(C(CC)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C14H21N5O4S/c1-3-6(2)24-12-8-11(17-14(15)18-12)19(5-16-8)13-10(22)9(21)7(4-20)23-13/h5-7,9-10,13,20-22H,3-4H2,1-2H3,(H2,15,17,18)/t6-,7-,9+,10+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.419 g/mol  logS: -3.44201  SlogP: 0.0061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566575  Sterimol/B1: 2.14091  Sterimol/B2: 2.65948  Sterimol/B3: 4.5399
  Sterimol/B4: 7.24483  Sterimol/L: 17.0701 
 
 Surface and Volume Properties
  Accessible surface: 591.642  Positive charged surface: 445.853  Negative charged surface: 145.789  Volume: 312.75
  Hydrophobic surface: 282  Hydrophilic surface: 309.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02398113
NCID-ZINC04723124