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MMsINC code: MMs03652759

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.02599 kcal/mol

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

Topological Properties
Globularity: 0.333916	Sterimol/B1: 2.5535	Sterimol/B2: 4.23563	Sterimol/B3: 5.61143
Sterimol/B4: 7.64734	Sterimol/L: 13.6327

Surface and Volume Properties
Accessible surface: 557.332	Positive charged surface: 373.074	Negative charged surface: 184.257	Volume: 277.125
Hydrophobic surface: 367.637	Hydrophilic surface: 189.695

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

MMs03652760
PUBCHEM-ZINC06274076