MMsINC Database Search


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MMsINC code: MMs01998426

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S1C(CC)C(=O)N(CC(=O)NCc2ccccc2)C(=O)C1CC

InChI:

InChI=1/C17H22N2O3S/c1-3-13-16(21)19(17(22)14(4-2)23-13)11-15(20)18-10-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3,(H,18,20)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1084 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.18358	SlogP: 2.2284	Reactive groups: 0

Topological Properties
Globularity: 0.0495536	Sterimol/B1: 2.47482	Sterimol/B2: 2.96747	Sterimol/B3: 4.00388
Sterimol/B4: 7.43437	Sterimol/L: 17.274

Surface and Volume Properties
Accessible surface: 593.443	Positive charged surface: 373.136	Negative charged surface: 220.307	Volume: 320.75
Hydrophobic surface: 425.907	Hydrophilic surface: 167.536

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.