MMsINC Database Search


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MMsINC code: MMs00656598

Type: Neutral
Formula: C₂₁H₂₁ClN₂OS

SMILES:

Clc1ccc(SC)cc1C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C21H21ClN2OS/c1-26-14-7-8-18(22)17(11-14)21(25)23-12-13-6-9-20-16(10-13)15-4-2-3-5-19(15)24-20/h6-11,24H,2-5,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1461 kcal/mol

Physical Properties
Molecular Weight: 384.931 g/mol	logS: -6.43331	SlogP: 5.61834	Reactive groups: 0

Topological Properties
Globularity: 0.0897132	Sterimol/B1: 2.44989	Sterimol/B2: 3.74346	Sterimol/B3: 5.05494
Sterimol/B4: 8.39241	Sterimol/L: 17.2876

Surface and Volume Properties
Accessible surface: 656.549	Positive charged surface: 381.42	Negative charged surface: 269.536	Volume: 358
Hydrophobic surface: 545.477	Hydrophilic surface: 111.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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.