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ENAMINE-ZINC03326595

 MMsINC code: MMs01373628
Type: Neutral
Formula: C10H8ClN4S+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2SC(=Nn2c1)N
InChI:   InChI=1/C10H7ClN4S/c11-7-3-1-6(2-4-7)8-5-15-10(13-8)16-9(12)14-15/h1-5H,(H2,12,14)/p+1

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Potential Energy
Epot(MMFF94)=33.0527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.721 g/mol  logS: -4.70567  SlogP: 1.8061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00832882  Sterimol/B1: 2.38615  Sterimol/B2: 2.43728  Sterimol/B3: 2.62446
  Sterimol/B4: 4.89845  Sterimol/L: 15.5587 
 
 Surface and Volume Properties
  Accessible surface: 436.898  Positive charged surface: 222.038  Negative charged surface: 214.86  Volume: 212.625
  Hydrophobic surface: 226.349  Hydrophilic surface: 210.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01373629
ENAMINE-ZINC03326595