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ENAMINE-ZINC06314103

 MMsINC code: MMs01661124
Type: Tautomer
Formula: C18H21N5S
SMILES:   S=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)NCCN(C)C
InChI:   InChI=1/C18H21N5S/c1-23(2)12-11-19-18(24)20-14-9-7-13(8-10-14)17-21-15-5-3-4-6-16(15)22-17/h3-10H,11-12H2,1-2H3,(H,21,22)(H2,19,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.467 g/mol  logS: -5.64808  SlogP: 3.0779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00954816  Sterimol/B1: 2.49609  Sterimol/B2: 2.71557  Sterimol/B3: 3.27236
  Sterimol/B4: 6.46685  Sterimol/L: 21.6662 
 
 Surface and Volume Properties
  Accessible surface: 632.91  Positive charged surface: 427.003  Negative charged surface: 205.907  Volume: 332.5
  Hydrophobic surface: 504.998  Hydrophilic surface: 127.912
 
 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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Parent related molecule:


MMs01661123
ENAMINE-ZINC06314103