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BACHEM-ZINC02561074

MMsINC code: MMs00484153

Type: Neutral
Formula: C13H25N3O4S
SMILES:   S(CCC(N)C(=O)NC(CC(C)C)C(=O)NCC(O)=O)C
InChI:   InChI=1/C13H25N3O4S/c1-8(2)6-10(13(20)15-7-11(17)18)16-12(19)9(14)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H,15,20)(H,16,19)(H,17,18)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.426 g/mol  logS: -2.37595  SlogP: -0.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561953  Sterimol/B1: 2.09089  Sterimol/B2: 3.11392  Sterimol/B3: 4.85336
  Sterimol/B4: 7.74953  Sterimol/L: 17.0494 
 
 Surface and Volume Properties
  Accessible surface: 606.016  Positive charged surface: 394.01  Negative charged surface: 212.006  Volume: 305.5
  Hydrophobic surface: 311.781  Hydrophilic surface: 294.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.