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MMsINC code: MMs00887127

Type: Neutral
Formula: C₂₂H₂₉N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H29N3O3S2/c26-22(19-8-14-25(15-9-19)30(27,28)21-7-4-16-29-21)23-20-10-12-24(13-11-20)17-18-5-2-1-3-6-18/h1-7,16,19-20H,8-15,17H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2761 kcal/mol

Physical Properties
Molecular Weight: 447.624 g/mol	logS: -3.96305	SlogP: 3.196	Reactive groups: 0

Topological Properties
Globularity: 0.0704879	Sterimol/B1: 3.20413	Sterimol/B2: 3.38869	Sterimol/B3: 4.44787
Sterimol/B4: 8.24407	Sterimol/L: 18.1061

Surface and Volume Properties
Accessible surface: 720.46	Positive charged surface: 451.858	Negative charged surface: 268.602	Volume: 416.625
Hydrophobic surface: 622.975	Hydrophilic surface: 97.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00887128
CHEMDIV-ZINC02726405