MMsINC Database Search


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MMsINC code: MMs02367497

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H22N2O4S/c1-17(2)19(11-20)14(10-24-17)15(21)18-13(16(22)23-3)9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3,(H,18,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9786 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.81461	SlogP: 1.19677	Reactive groups: 0

Topological Properties
Globularity: 0.0998615	Sterimol/B1: 2.4672	Sterimol/B2: 4.71594	Sterimol/B3: 5.79
Sterimol/B4: 7.14704	Sterimol/L: 13.7884

Surface and Volume Properties
Accessible surface: 582.993	Positive charged surface: 384.723	Negative charged surface: 198.27	Volume: 332.125
Hydrophobic surface: 435.451	Hydrophilic surface: 147.542

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.