MMsINC Database Search


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MMsINC code: MMs03756160

Type: Neutral
Formula: C₂₁H₂₀ClNO₂S

SMILES:

Clc1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1c2c(sc1)cccc2

InChI:

InChI=1/C21H20ClNO2S/c22-16-7-5-14(6-8-16)20(23-11-9-15(10-12-23)21(24)25)18-13-26-19-4-2-1-3-17(18)19/h1-8,13,15,20H,9-12H2,(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4713 kcal/mol

Physical Properties
Molecular Weight: 385.915 g/mol	logS: -5.56365	SlogP: 5.5362	Reactive groups: 0

Topological Properties
Globularity: 0.136822	Sterimol/B1: 2.38805	Sterimol/B2: 3.2681	Sterimol/B3: 5.87518
Sterimol/B4: 9.19238	Sterimol/L: 16.0557

Surface and Volume Properties
Accessible surface: 608.135	Positive charged surface: 311.742	Negative charged surface: 292.145	Volume: 354.25
Hydrophobic surface: 517.311	Hydrophilic surface: 90.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.