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CHEMBLOCK-ZINC00105871

 MMsINC code: MMs00498287
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S1C=2N(CCN=2)C(=O)CC1C(=O)NCCc1ccccc1
InChI:   InChI=1/C15H17N3O2S/c19-13-10-12(21-15-17-8-9-18(13)15)14(20)16-7-6-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,20)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.36858  SlogP: 1.04897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322087  Sterimol/B1: 3.04796  Sterimol/B2: 3.63634  Sterimol/B3: 3.83314
  Sterimol/B4: 4.22687  Sterimol/L: 18.081 
 
 Surface and Volume Properties
  Accessible surface: 552.229  Positive charged surface: 341.323  Negative charged surface: 210.906  Volume: 282.375
  Hydrophobic surface: 402.305  Hydrophilic surface: 149.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.