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MMsINC code: MMs03652763

Type: Neutral
Formula: C₁₂H₂₄N₂O₃S

SMILES:

S(CCC(NC(=O)N(CCC)CCC)C(O)=O)C

InChI:

InChI=1/C12H24N2O3S/c1-4-7-14(8-5-2)12(17)13-10(11(15)16)6-9-18-3/h10H,4-9H2,1-3H3,(H,13,17)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.83852 kcal/mol

Physical Properties
Molecular Weight: 276.401 g/mol	logS: -1.74579	SlogP: 2.0243	Reactive groups: 0

Topological Properties
Globularity: 0.121094	Sterimol/B1: 2.77697	Sterimol/B2: 4.45985	Sterimol/B3: 5.8607
Sterimol/B4: 6.217	Sterimol/L: 15.203

Surface and Volume Properties
Accessible surface: 552.452	Positive charged surface: 364.825	Negative charged surface: 187.627	Volume: 277.625
Hydrophobic surface: 357.817	Hydrophilic surface: 194.635

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03652764
PUBCHEM-ZINC06274080