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ENAMINE-ZINC06600973

 MMsINC code: MMs01682888
Type: Neutral
Formula: C18H19N5O2S
SMILES:   S=C1NC(=O)/C(=C/Nc2n(ncc2)Cc2ccccc2)/C(=O)N1CCC
InChI:   InChI=1/C18H19N5O2S/c1-2-10-22-17(25)14(16(24)21-18(22)26)11-19-15-8-9-20-23(15)12-13-6-4-3-5-7-13/h3-9,11,19H,2,10,12H2,1H3,(H,21,24,26)/b14-11+

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Potential Energy
Epot(MMFF94)=53.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -4.48623  SlogP: 2.1469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691526  Sterimol/B1: 2.45498  Sterimol/B2: 4.72353  Sterimol/B3: 5.37301
  Sterimol/B4: 6.03688  Sterimol/L: 17.5655 
 
 Surface and Volume Properties
  Accessible surface: 611.854  Positive charged surface: 354.009  Negative charged surface: 257.845  Volume: 343.625
  Hydrophobic surface: 417.383  Hydrophilic surface: 194.471
 
 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: no related molecules available.