MMsINC Database Search


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MMsINC code: MMs00917387

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCCCC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C17H20N2O3S2/c20-16(19-11-9-14-5-1-2-6-15(14)13-19)7-3-10-18-24(21,22)17-8-4-12-23-17/h1-2,4-6,8,12,18H,3,7,9-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5527 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.28991	SlogP: 2.65787	Reactive groups: 0

Topological Properties
Globularity: 0.0571506	Sterimol/B1: 2.95577	Sterimol/B2: 3.20411	Sterimol/B3: 4.35404
Sterimol/B4: 6.84909	Sterimol/L: 16.4185

Surface and Volume Properties
Accessible surface: 619.291	Positive charged surface: 342.999	Negative charged surface: 276.292	Volume: 325.875
Hydrophobic surface: 501.968	Hydrophilic surface: 117.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.