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ENAMINE-ZINC06101406

 MMsINC code: MMs01656260
Type: Tautomer
Formula: C16H22FN5O3S
SMILES:   S(=O)(=O)(NC(Cc1nc[nH]c1)C(=O)NCCN(C)C)c1ccc(F)cc1
InChI:   InChI=1/C16H22FN5O3S/c1-22(2)8-7-19-16(23)15(9-13-10-18-11-20-13)21-26(24,25)14-5-3-12(17)4-6-14/h3-6,10-11,15,21H,7-9H2,1-2H3,(H,18,20)(H,19,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -2.17481  SlogP: 0.11617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112164  Sterimol/B1: 3.90863  Sterimol/B2: 4.52557  Sterimol/B3: 5.45983
  Sterimol/B4: 6.92988  Sterimol/L: 15.0619 
 
 Surface and Volume Properties
  Accessible surface: 624.084  Positive charged surface: 440.734  Negative charged surface: 183.35  Volume: 339.625
  Hydrophobic surface: 474.414  Hydrophilic surface: 149.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01656259
ENAMINE-ZINC06101406