MMsINC Database Search


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MMsINC code: MMs01060341

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC=1C(Oc2c(cccc2)C=1NCCC)=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C22H24N2O4S/c1-2-13-23-20-18-9-5-6-10-19(18)28-22(25)21(20)24-29(26,27)17-12-11-15-7-3-4-8-16(15)14-17/h5-6,9-12,14,23-24H,2-4,7-8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.467 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -6.70658	SlogP: 3.13104	Reactive groups: 0

Topological Properties
Globularity: 0.0892873	Sterimol/B1: 2.04016	Sterimol/B2: 3.78376	Sterimol/B3: 4.68049
Sterimol/B4: 11.034	Sterimol/L: 15.8867

Surface and Volume Properties
Accessible surface: 650.584	Positive charged surface: 413.395	Negative charged surface: 237.189	Volume: 372.25
Hydrophobic surface: 532.612	Hydrophilic surface: 117.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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.