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NCID-ZINC01644159

 MMsINC code: MMs02285401
Type: Neutral
Formula: C9H12FN3O2S
SMILES:   S1C(N2C=CC(=NC2=O)N)C(F)CC1CO
InChI:   InChI=1/C9H12FN3O2S/c10-6-3-5(4-14)16-8(6)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)=25.4102 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: 0.0882958  Sterimol/B1: 3.12276  Sterimol/B2: 3.40561  Sterimol/B3: 3.7766
  Sterimol/B4: 4.71177  Sterimol/L: 12.9391 
 
 Surface and Volume Properties
  Accessible surface: 411.945  Positive charged surface: 262.708  Negative charged surface: 149.236  Volume: 203.75
  Hydrophobic surface: 189.529  Hydrophilic surface: 222.416
 
 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.