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ENAMINE-ZINC03351101

 MMsINC code: MMs01389642
Type: Neutral
Formula: C14H16N4O3S2
SMILES:   s1cccc1C(=O)NC(=S)C=1C(=O)N(C)C(=O)N(CCC)C=1N
InChI:   InChI=1/C14H16N4O3S2/c1-3-6-18-10(15)9(13(20)17(2)14(18)21)12(22)16-11(19)8-5-4-7-23-8/h4-5,7H,3,6,15H2,1-2H3,(H,16,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.439 g/mol  logS: -4.17349  SlogP: 1.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763078  Sterimol/B1: 2.35349  Sterimol/B2: 3.96782  Sterimol/B3: 5.38576
  Sterimol/B4: 8.35168  Sterimol/L: 16.417 
 
 Surface and Volume Properties
  Accessible surface: 569.612  Positive charged surface: 313.194  Negative charged surface: 256.419  Volume: 300.625
  Hydrophobic surface: 361.351  Hydrophilic surface: 208.261
 
 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.