MMsINC Database Search


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MMsINC code: MMs00853988

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1c1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O3S/c1-22-15-7-9-16(10-8-15)23(20,21)19-12-3-2-6-17(19)14-5-4-11-18-13-14/h4-5,7-11,13,17H,2-3,6,12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.991 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -2.61273	SlogP: 3.1016	Reactive groups: 0

Topological Properties
Globularity: 0.0931741	Sterimol/B1: 2.93993	Sterimol/B2: 4.75218	Sterimol/B3: 4.91157
Sterimol/B4: 6.97389	Sterimol/L: 14.4513

Surface and Volume Properties
Accessible surface: 527.531	Positive charged surface: 372.767	Negative charged surface: 154.765	Volume: 303.625
Hydrophobic surface: 464.064	Hydrophilic surface: 63.467

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.