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PUBCHEM-ZINC03696871

 MMsINC code: MMs03046554
Type: Neutral
Formula: C18H18FN3S
SMILES:   s1cccc1Cc1nn(c2NCCCCc12)-c1ccccc1F
InChI:   InChI=1/C18H18FN3S/c19-15-8-1-2-9-17(15)22-18-14(7-3-4-10-20-18)16(21-22)12-13-6-5-11-23-13/h1-2,5-6,8-9,11,20H,3-4,7,10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.427 g/mol  logS: -4.29142  SlogP: 4.41184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113089  Sterimol/B1: 3.06156  Sterimol/B2: 4.50913  Sterimol/B3: 4.63852
  Sterimol/B4: 6.87335  Sterimol/L: 14.3338 
 
 Surface and Volume Properties
  Accessible surface: 547.081  Positive charged surface: 322.402  Negative charged surface: 224.679  Volume: 305.75
  Hydrophobic surface: 511.787  Hydrophilic surface: 35.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.