MMsINC Database Search


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MMsINC code: MMs02058490

Type: Neutral
Formula: C₁₉H₁₉NO₄S₂

SMILES:

s1cccc1S(=O)(=O)C(CNC(=O)c1cc(C)c(cc1)C)c1occc1

InChI:

InChI=1/C19H19NO4S2/c1-13-7-8-15(11-14(13)2)19(21)20-12-17(16-5-3-9-24-16)26(22,23)18-6-4-10-25-18/h3-11,17H,12H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4996 kcal/mol

Physical Properties
Molecular Weight: 389.496 g/mol	logS: -5.89836	SlogP: 3.99844	Reactive groups: 0

Topological Properties
Globularity: 0.0353856	Sterimol/B1: 3.60976	Sterimol/B2: 3.79936	Sterimol/B3: 4.15705
Sterimol/B4: 6.30527	Sterimol/L: 17.0687

Surface and Volume Properties
Accessible surface: 618.992	Positive charged surface: 307.309	Negative charged surface: 311.683	Volume: 347.125
Hydrophobic surface: 534.375	Hydrophilic surface: 84.617

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.