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MMsINC code: MMs00453292

Type: Neutral
Formula: C₁₁H₂₀N₂O₃S

SMILES:

S(CCC(NC(=O)NC1CCCC1)C(O)=O)C

InChI:

InChI=1/C11H20N2O3S/c1-17-7-6-9(10(14)15)13-11(16)12-8-4-2-3-5-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.94603 kcal/mol

Physical Properties
Molecular Weight: 260.358 g/mol	logS: -1.74974	SlogP: 1.4345	Reactive groups: 1

Topological Properties
Globularity: 0.0550154	Sterimol/B1: 2.07927	Sterimol/B2: 3.15726	Sterimol/B3: 3.27036
Sterimol/B4: 8.76283	Sterimol/L: 14.5658

Surface and Volume Properties
Accessible surface: 513.784	Positive charged surface: 345.291	Negative charged surface: 168.493	Volume: 251.25
Hydrophobic surface: 340.723	Hydrophilic surface: 173.061

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00453293
AURORAFEINCHEMIE-ZINC02417961