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IBS-ZINC04650242

 MMsINC code: MMs01887740
Type: Neutral
Formula: C17H16FN5O2S
SMILES:   S=C1NC(=O)/C(=C\NCCCn2ccnc2)/C(=O)N1c1ccccc1F
InChI:   InChI=1/C17H16FN5O2S/c18-13-4-1-2-5-14(13)23-16(25)12(15(24)21-17(23)26)10-19-6-3-8-22-9-7-20-11-22/h1-2,4-5,7,9-11,19H,3,6,8H2,(H,21,24,26)/b12-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -4.33736  SlogP: 1.6001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600235  Sterimol/B1: 2.44722  Sterimol/B2: 3.128  Sterimol/B3: 5.07941
  Sterimol/B4: 8.81679  Sterimol/L: 16.5323 
 
 Surface and Volume Properties
  Accessible surface: 622.077  Positive charged surface: 369.127  Negative charged surface: 252.95  Volume: 327.625
  Hydrophobic surface: 423.272  Hydrophilic surface: 198.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01887741
IBS-ZINC04650242