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ENAMINE-ZINC03338224

 MMsINC code: MMs01381284
Type: Neutral
Formula: C16H15Cl2N3O2S
SMILES:   Clc1c2c(sc1C(=O)NCCCn1ccnc1)c(Cl)c(OC)cc2
InChI:   InChI=1/C16H15Cl2N3O2S/c1-23-11-4-3-10-12(17)15(24-14(10)13(11)18)16(22)20-5-2-7-21-8-6-19-9-21/h3-4,6,8-9H,2,5,7H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.287 g/mol  logS: -5.19766  SlogP: 4.4997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186246  Sterimol/B1: 3.5083  Sterimol/B2: 3.7039  Sterimol/B3: 3.89015
  Sterimol/B4: 6.67514  Sterimol/L: 19.7596 
 
 Surface and Volume Properties
  Accessible surface: 619.878  Positive charged surface: 365.027  Negative charged surface: 249.315  Volume: 325.125
  Hydrophobic surface: 539.138  Hydrophilic surface: 80.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.