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NCID-ZINC05045538

 MMsINC code: MMs02431129
Type: Neutral
Formula: C14H20ClN5O3S
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CSCCCC)C(O)C1O
InChI:   InChI=1/C14H20ClN5O3S/c1-2-3-4-24-5-7-9(21)10(22)13(23-7)20-6-17-8-11(16)18-14(15)19-12(8)20/h6-7,9-10,13,21-22H,2-5H2,1H3,(H2,16,18,19)/t7-,9+,10+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.865 g/mol  logS: -4.53733  SlogP: 1.3099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0511467  Sterimol/B1: 3.14795  Sterimol/B2: 3.65717  Sterimol/B3: 4.27402
  Sterimol/B4: 6.85821  Sterimol/L: 19.1286 
 
 Surface and Volume Properties
  Accessible surface: 631.542  Positive charged surface: 428.675  Negative charged surface: 202.867  Volume: 323.625
  Hydrophobic surface: 373.758  Hydrophilic surface: 257.784
 
 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


MMs02431130
NCID-ZINC05045538