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CHEMBLOCK-ZINC04580356

 MMsINC code: MMs00558961
Type: Neutral
Formula: C14H23N2O3S+
SMILES:   [S+](CC)(CC)C=1C(=O)NC(=O)N(C=1O)C1CCCCC1
InChI:   InChI=1/C14H22N2O3S/c1-3-20(4-2)11-12(17)15-14(19)16(13(11)18)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3,(H-,15,17,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.30478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.415 g/mol  logS: -3.32296  SlogP: 2.2561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114573  Sterimol/B1: 2.33606  Sterimol/B2: 2.81053  Sterimol/B3: 5.32556
  Sterimol/B4: 6.63906  Sterimol/L: 14.8533 
 
 Surface and Volume Properties
  Accessible surface: 518.279  Positive charged surface: 376.708  Negative charged surface: 141.571  Volume: 283
  Hydrophobic surface: 358.055  Hydrophilic surface: 160.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.