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ENAMINE-ZINC05559572

 MMsINC code: MMs01622699
Type: Neutral
Formula: C12H17N3O2S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=S)NCC=C)ccc1
InChI:   InChI=1/C12H17N3O2S2/c1-4-8-13-12(18)14-10-6-5-7-11(9-10)19(16,17)15(2)3/h4-7,9H,1,8H2,2-3H3,(H2,13,14,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.419 g/mol  logS: -3.05462  SlogP: 1.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706613  Sterimol/B1: 2.05034  Sterimol/B2: 3.74292  Sterimol/B3: 4.11827
  Sterimol/B4: 7.59808  Sterimol/L: 16.2268 
 
 Surface and Volume Properties
  Accessible surface: 535.236  Positive charged surface: 334.673  Negative charged surface: 200.563  Volume: 271.375
  Hydrophobic surface: 329.464  Hydrophilic surface: 205.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.