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ACDBLOCKS-ZINC03716774

 MMsINC code: MMs00001396
Type: Neutral
Formula: C9H7Cl2N3S
SMILES:   Clc1cccc(Cl)c1Cc1sc(nn1)N
InChI:   InChI=1/C9H7Cl2N3S/c10-6-2-1-3-7(11)5(6)4-8-13-14-9(12)15-8/h1-3H,4H2,(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.148 g/mol  logS: -4.1473  SlogP: 3.01787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155104  Sterimol/B1: 2.128  Sterimol/B2: 3.9147  Sterimol/B3: 4.86926
  Sterimol/B4: 5.33918  Sterimol/L: 12.1159 
 
 Surface and Volume Properties
  Accessible surface: 413.928  Positive charged surface: 178.077  Negative charged surface: 235.85  Volume: 207
  Hydrophobic surface: 295.524  Hydrophilic surface: 118.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.