MMsINC Database Search


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MMsINC code: MMs00744913

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1cc(ccc1OC)C(=O)NC(=S)Nc1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C20H21ClN2O4S/c1-3-4-11-27-19(25)13-5-8-15(9-6-13)22-20(28)23-18(24)14-7-10-17(26-2)16(21)12-14/h5-10,12H,3-4,11H2,1-2H3,(H2,22,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.124 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -7.02896	SlogP: 4.4323	Reactive groups: 0

Topological Properties
Globularity: 0.0115362	Sterimol/B1: 2.50734	Sterimol/B2: 3.93493	Sterimol/B3: 4.0539
Sterimol/B4: 4.92581	Sterimol/L: 25.6404

Surface and Volume Properties
Accessible surface: 717.57	Positive charged surface: 429.95	Negative charged surface: 287.62	Volume: 379.5
Hydrophobic surface: 543.756	Hydrophilic surface: 173.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.