MMsINC Database Search


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MMsINC code: MMs02010203

Type: Neutral
Formula: C₂₄H₂₈N₂OS

SMILES:

S(CC(=O)N1CCC(CC1)C)c1c2c(n(c1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C24H28N2OS/c1-18-11-13-25(14-12-18)24(27)17-28-23-16-26(22-10-6-5-9-21(22)23)15-20-8-4-3-7-19(20)2/h3-10,16,18H,11-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2628 kcal/mol

Physical Properties
Molecular Weight: 392.567 g/mol	logS: -6.16796	SlogP: 5.61502	Reactive groups: 0

Topological Properties
Globularity: 0.0578413	Sterimol/B1: 2.88712	Sterimol/B2: 3.71641	Sterimol/B3: 3.84114
Sterimol/B4: 9.20588	Sterimol/L: 18.0401

Surface and Volume Properties
Accessible surface: 673.101	Positive charged surface: 417.088	Negative charged surface: 250.398	Volume: 401.75
Hydrophobic surface: 572.591	Hydrophilic surface: 100.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.