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ENAMINE-ZINC04484629

 MMsINC code: MMs01540934
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1cc(c2c1N=C(SC(C(=O)NC1CC1)C)NC2=O)-c1ccccc1
InChI:   InChI=1/C18H17N3O2S2/c1-10(15(22)19-12-7-8-12)25-18-20-16(23)14-13(9-24-17(14)21-18)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,19,22)(H,20,21,23)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -6.68284  SlogP: 3.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319005  Sterimol/B1: 2.49551  Sterimol/B2: 3.8281  Sterimol/B3: 4.8109
  Sterimol/B4: 5.10702  Sterimol/L: 19.9677 
 
 Surface and Volume Properties
  Accessible surface: 618.94  Positive charged surface: 330.735  Negative charged surface: 288.205  Volume: 335.25
  Hydrophobic surface: 421.068  Hydrophilic surface: 197.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.