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ENAMINE-ZINC03495400

 MMsINC code: MMs01473623
Type: Neutral
Formula: C16H15ClN4OS2
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1ncnc2sc(C)c(c12)C)C
InChI:   InChI=1/C16H15ClN4OS2/c1-8-9(2)23-15-13(8)16(20-7-19-15)24-10(3)14(22)21-12-5-4-11(17)6-18-12/h4-7,10H,1-3H3,(H,18,21,22)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.908 g/mol  logS: -6.47024  SlogP: 4.47584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305478  Sterimol/B1: 2.63871  Sterimol/B2: 2.93291  Sterimol/B3: 3.69958
  Sterimol/B4: 7.70714  Sterimol/L: 18.509 
 
 Surface and Volume Properties
  Accessible surface: 603.372  Positive charged surface: 323.593  Negative charged surface: 275.04  Volume: 329.25
  Hydrophobic surface: 454.976  Hydrophilic surface: 148.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.