MMsINC Database Search


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MMsINC code: MMs03471693

Type: Neutral
Formula: C₁₁H₁₈N₂O₄S

SMILES:

S(CC(=O)NC1CCN(C(=O)C)C1C(OC)=O)C

InChI:

InChI=1/C11H18N2O4S/c1-7(14)13-5-4-8(10(13)11(16)17-2)12-9(15)6-18-3/h8,10H,4-6H2,1-3H3,(H,12,15)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.472 kcal/mol

Physical Properties
Molecular Weight: 274.341 g/mol	logS: -1.58771	SlogP: -0.372	Reactive groups: 0

Topological Properties
Globularity: 0.112274	Sterimol/B1: 2.52903	Sterimol/B2: 3.31051	Sterimol/B3: 5.05704
Sterimol/B4: 6.85827	Sterimol/L: 15.4334

Surface and Volume Properties
Accessible surface: 507.387	Positive charged surface: 338.763	Negative charged surface: 168.624	Volume: 253.375
Hydrophobic surface: 379.868	Hydrophilic surface: 127.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.