MMsINC Database Search


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MMsINC code: MMs00237149

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1ccccc1CN(C(=O)c1sc(cc1)C)CC(=O)NC1CCCC1

InChI:

InChI=1/C20H23ClN2O2S/c1-14-10-11-18(26-14)20(25)23(12-15-6-2-5-9-17(15)21)13-19(24)22-16-7-3-4-8-16/h2,5-6,9-11,16H,3-4,7-8,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.332 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -5.17576	SlogP: 4.67752	Reactive groups: 0

Topological Properties
Globularity: 0.0853189	Sterimol/B1: 3.83809	Sterimol/B2: 4.03431	Sterimol/B3: 5.07621
Sterimol/B4: 5.4732	Sterimol/L: 17.1246

Surface and Volume Properties
Accessible surface: 598.21	Positive charged surface: 368.07	Negative charged surface: 230.14	Volume: 361.75
Hydrophobic surface: 527.15	Hydrophilic surface: 71.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.