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PUBCHEM-ZINC04679435

 MMsINC code: MMs03154421
Type: Neutral
Formula: C16H16ClN5OS
SMILES:   Clc1ccccc1Nc1scc(n1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H16ClN5OS/c17-12-4-1-2-5-13(12)20-16-21-14(10-24-16)15(23)19-6-3-8-22-9-7-18-11-22/h1-2,4-5,7,9-11H,3,6,8H2,(H,19,23)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.857 g/mol  logS: -4.00425  SlogP: 3.8231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277246  Sterimol/B1: 2.80263  Sterimol/B2: 4.41012  Sterimol/B3: 5.26875
  Sterimol/B4: 5.28505  Sterimol/L: 19.1687 
 
 Surface and Volume Properties
  Accessible surface: 615.525  Positive charged surface: 368.035  Negative charged surface: 247.49  Volume: 320
  Hydrophobic surface: 494.524  Hydrophilic surface: 121.001
 
 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.