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NCID-ZINC05045551

 MMsINC code: MMs02431154
Type: Neutral
Formula: C12H17N5O4S
SMILES:   S(CC1OC(n2c3NC(=O)N=C(N)c3nc2)C(O)C1O)CC
InChI:   InChI=1/C12H17N5O4S/c1-2-22-3-5-7(18)8(19)11(21-5)17-4-14-6-9(13)15-12(20)16-10(6)17/h4-5,7-8,11,18-19H,2-3H2,1H3,(H3,13,15,16,20)/t5-,7-,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.365 g/mol  logS: -2.18729  SlogP: -0.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798623  Sterimol/B1: 2.86674  Sterimol/B2: 2.89163  Sterimol/B3: 4.66556
  Sterimol/B4: 5.94126  Sterimol/L: 16.4166 
 
 Surface and Volume Properties
  Accessible surface: 534.69  Positive charged surface: 374.774  Negative charged surface: 159.917  Volume: 277.375
  Hydrophobic surface: 224.387  Hydrophilic surface: 310.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02431155
NCID-ZINC05045551