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NCID-ZINC05045663

 MMsINC code: MMs02431230
Type: Neutral
Formula: C12H16ClN5O3S
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CSCC)C(O)C1O
InChI:   InChI=1/C12H16ClN5O3S/c1-2-22-3-5-7(19)8(20)11(21-5)18-4-15-6-9(14)16-12(13)17-10(6)18/h4-5,7-8,11,19-20H,2-3H2,1H3,(H2,14,16,17)/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.811 g/mol  logS: -3.82034  SlogP: 0.5297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618501  Sterimol/B1: 2.35786  Sterimol/B2: 3.6491  Sterimol/B3: 3.70214
  Sterimol/B4: 7.58272  Sterimol/L: 16.5493 
 
 Surface and Volume Properties
  Accessible surface: 559.831  Positive charged surface: 364.844  Negative charged surface: 194.987  Volume: 285.625
  Hydrophobic surface: 291.7  Hydrophilic surface: 268.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02431231
NCID-ZINC05045663