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IFLAB-ZINC04341681

 MMsINC code: MMs02045193
Type: Neutral
Formula: C17H18ClN5OS
SMILES:   Clc1ccc(-n2ncc3c2ncnc3SCC(=O)NC(C)(C)C)cc1
InChI:   InChI=1/C17H18ClN5OS/c1-17(2,3)22-14(24)9-25-16-13-8-21-23(15(13)19-10-20-16)12-6-4-11(18)5-7-12/h4-8,10H,9H2,1-3H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=88.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.884 g/mol  logS: -6.27398  SlogP: 3.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021748  Sterimol/B1: 2.48451  Sterimol/B2: 3.24602  Sterimol/B3: 4.66733
  Sterimol/B4: 5.55725  Sterimol/L: 21.2545 
 
 Surface and Volume Properties
  Accessible surface: 631.048  Positive charged surface: 370.497  Negative charged surface: 254.137  Volume: 340.625
  Hydrophobic surface: 455.149  Hydrophilic surface: 175.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.