MMsINC Database Search


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MMsINC code: MMs02010255

Type: Neutral
Formula: C₂₄H₂₁ClN₂OS

SMILES:

Clc1ccc(cc1)CSc1c2c(n(c1)CCNC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C24H21ClN2OS/c25-20-12-10-18(11-13-20)17-29-23-16-27(22-9-5-4-8-21(22)23)15-14-26-24(28)19-6-2-1-3-7-19/h1-13,16H,14-15,17H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1186 kcal/mol

Physical Properties
Molecular Weight: 420.964 g/mol	logS: -7.03285	SlogP: 6.5498	Reactive groups: 0

Topological Properties
Globularity: 0.0516694	Sterimol/B1: 3.11611	Sterimol/B2: 3.50093	Sterimol/B3: 4.24668
Sterimol/B4: 9.56156	Sterimol/L: 21.9186

Surface and Volume Properties
Accessible surface: 724.861	Positive charged surface: 362.769	Negative charged surface: 357.006	Volume: 401.125
Hydrophobic surface: 640.737	Hydrophilic surface: 84.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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.