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IFLAB-ZINC02712463

 MMsINC code: MMs01999424
Type: Neutral
Formula: C18H16FN5O3S2
SMILES:   s1cccc1C(=O)NC=1C(=O)NC(SCC(=O)NCc2ccc(F)cc2)=NC=1N
InChI:   InChI=1/C18H16FN5O3S2/c19-11-5-3-10(4-6-11)8-21-13(25)9-29-18-23-15(20)14(17(27)24-18)22-16(26)12-2-1-7-28-12/h1-7H,8-9H2,(H,21,25)(H,22,26)(H3,20,23,24,27)

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Potential Energy
Epot(MMFF94)=52.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.488 g/mol  logS: -5.8087  SlogP: 1.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282943  Sterimol/B1: 3.0715  Sterimol/B2: 3.5152  Sterimol/B3: 4.15498
  Sterimol/B4: 5.99818  Sterimol/L: 21.8697 
 
 Surface and Volume Properties
  Accessible surface: 694.957  Positive charged surface: 361.982  Negative charged surface: 332.976  Volume: 363
  Hydrophobic surface: 427.634  Hydrophilic surface: 267.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.