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ENAMINE-ZINC03525704

 MMsINC code: MMs01491487
Type: Neutral
Formula: C15H14ClN3O3S
SMILES:   Clc1cc(NC(=O)COC(=O)c2nc(sc2)NCC=C)ccc1
InChI:   InChI=1/C15H14ClN3O3S/c1-2-6-17-15-19-12(9-23-15)14(21)22-8-13(20)18-11-5-3-4-10(16)7-11/h2-5,7,9H,1,6,8H2,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.814 g/mol  logS: -4.41431  SlogP: 3.1899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181301  Sterimol/B1: 2.52637  Sterimol/B2: 2.85882  Sterimol/B3: 3.53777
  Sterimol/B4: 8.25633  Sterimol/L: 19.4706 
 
 Surface and Volume Properties
  Accessible surface: 618.891  Positive charged surface: 310.035  Negative charged surface: 308.856  Volume: 305.5
  Hydrophobic surface: 424.599  Hydrophilic surface: 194.292
 
 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.