MMsINC Database Search


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MMsINC code: MMs00976184

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCc1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)C1CC1

InChI:

InChI=1/C21H24N2O3S/c1-15-3-2-4-16(13-15)9-11-22-27(25,26)19-7-8-20-18(14-19)10-12-23(20)21(24)17-5-6-17/h2-4,7-8,13-14,17,22H,5-6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2617 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.11498	SlogP: 2.81506	Reactive groups: 0

Topological Properties
Globularity: 0.094377	Sterimol/B1: 2.24317	Sterimol/B2: 2.53845	Sterimol/B3: 5.67008
Sterimol/B4: 10.2958	Sterimol/L: 17.6959

Surface and Volume Properties
Accessible surface: 673.613	Positive charged surface: 406.469	Negative charged surface: 267.144	Volume: 367.125
Hydrophobic surface: 527.188	Hydrophilic surface: 146.425

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.