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PUBCHEM-ZINC05951096

 MMsINC code: MMs03457433
Type: Neutral
Formula: C11H16ClN3O2S
SMILES:   Clc1sc(nc1)NC(=O)C(=O)NCCCCCC
InChI:   InChI=1/C11H16ClN3O2S/c1-2-3-4-5-6-13-9(16)10(17)15-11-14-7-8(12)18-11/h7H,2-6H2,1H3,(H,13,16)(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.787 g/mol  logS: -4.3511  SlogP: 2.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116424  Sterimol/B1: 2.37531  Sterimol/B2: 2.37654  Sterimol/B3: 3.83194
  Sterimol/B4: 4.61386  Sterimol/L: 19.8583 
 
 Surface and Volume Properties
  Accessible surface: 539.219  Positive charged surface: 332.109  Negative charged surface: 207.11  Volume: 260
  Hydrophobic surface: 385.105  Hydrophilic surface: 154.114
 
 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.