MMsINC Database Search


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MMsINC code: MMs02167725

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(cc1)CN1CCS(=O)(=O)CC1

InChI:

InChI=1/C15H18N2O4S3/c18-23(19)10-7-17(8-11-23)12-13-3-5-14(6-4-13)16-24(20,21)15-2-1-9-22-15/h1-6,9,16H,7-8,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3566 kcal/mol

Physical Properties
Molecular Weight: 386.517 g/mol	logS: -3.14319	SlogP: 2.0457	Reactive groups: 0

Topological Properties
Globularity: 0.0716407	Sterimol/B1: 2.38325	Sterimol/B2: 2.96853	Sterimol/B3: 3.93967
Sterimol/B4: 6.50682	Sterimol/L: 16.4209

Surface and Volume Properties
Accessible surface: 582.897	Positive charged surface: 307.195	Negative charged surface: 275.702	Volume: 322.25
Hydrophobic surface: 418.887	Hydrophilic surface: 164.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02167726
MAYBRIDGE-ZINC04334629