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NCID-ZINC06003863

 MMsINC code: MMs02515134
Type: Neutral
Formula: C9H12FN3O2S
SMILES:   S1C(CO)C(F)CC1N1C=CC(=NC1=O)N
InChI:   InChI=1/C9H12FN3O2S/c10-5-3-8(16-6(5)4-14)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -1.85219  SlogP: 0.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747744  Sterimol/B1: 2.98804  Sterimol/B2: 3.1254  Sterimol/B3: 3.75508
  Sterimol/B4: 4.07034  Sterimol/L: 14.0997 
 
 Surface and Volume Properties
  Accessible surface: 414.594  Positive charged surface: 261.207  Negative charged surface: 153.387  Volume: 201.625
  Hydrophobic surface: 189  Hydrophilic surface: 225.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.