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ENAMINE-ZINC04826068

 MMsINC code: MMs01553534
Type: Neutral
Formula: C12H12ClN3O2S2
SMILES:   Clc1cc2nc(sc2cc1)SC(C(=O)NC(=O)NC)C
InChI:   InChI=1/C12H12ClN3O2S2/c1-6(10(17)16-11(18)14-2)19-12-15-8-5-7(13)3-4-9(8)20-12/h3-6H,1-2H3,(H2,14,16,17,18)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.832 g/mol  logS: -5.15573  SlogP: 2.8859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286803  Sterimol/B1: 2.31983  Sterimol/B2: 3.60264  Sterimol/B3: 4.28911
  Sterimol/B4: 4.35173  Sterimol/L: 19.1059 
 
 Surface and Volume Properties
  Accessible surface: 547.55  Positive charged surface: 288.21  Negative charged surface: 259.34  Volume: 270.375
  Hydrophobic surface: 355.488  Hydrophilic surface: 192.062
 
 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.