MMsINC Database Search


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MMsINC code: MMs01612475

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C17H22N2O3S2/c1-14(10-11-15-7-4-3-5-8-15)18-16(20)13-19(2)24(21,22)17-9-6-12-23-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6017 kcal/mol

Physical Properties
Molecular Weight: 366.506 g/mol	logS: -3.79437	SlogP: 2.50607	Reactive groups: 0

Topological Properties
Globularity: 0.0715089	Sterimol/B1: 2.9633	Sterimol/B2: 3.02568	Sterimol/B3: 4.51458
Sterimol/B4: 7.46056	Sterimol/L: 17.1727

Surface and Volume Properties
Accessible surface: 605.219	Positive charged surface: 354.986	Negative charged surface: 250.233	Volume: 340.375
Hydrophobic surface: 502.245	Hydrophilic surface: 102.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.