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IFLAB-ZINC04341671

 MMsINC code: MMs02045184
Type: Neutral
Formula: C17H17ClN4O2S
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SC(CC)C(OCC)=O)cc1
InChI:   InChI=1/C17H17ClN4O2S/c1-3-14(17(23)24-4-2)25-16-13-9-21-22(15(13)19-10-20-16)12-7-5-11(18)6-8-12/h5-10,14H,3-4H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=75.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.868 g/mol  logS: -6.38414  SlogP: 3.9027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646836  Sterimol/B1: 2.11994  Sterimol/B2: 2.76405  Sterimol/B3: 4.48964
  Sterimol/B4: 9.02603  Sterimol/L: 17.8668 
 
 Surface and Volume Properties
  Accessible surface: 638.348  Positive charged surface: 377.942  Negative charged surface: 253.893  Volume: 336.125
  Hydrophobic surface: 495.415  Hydrophilic surface: 142.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.