MMsINC Database Search


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MMsINC code: MMs00908932

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₂S

SMILES:

Clc1ccc(Sc2ccc(cc2NC(=O)CCC)C(=O)N(CC)CC)cc1

InChI:

InChI=1/C21H25ClN2O2S/c1-4-7-20(25)23-18-14-15(21(26)24(5-2)6-3)8-13-19(18)27-17-11-9-16(22)10-12-17/h8-14H,4-7H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.249 kcal/mol

Physical Properties
Molecular Weight: 404.962 g/mol	logS: -6.58543	SlogP: 5.7118	Reactive groups: 0

Topological Properties
Globularity: 0.0714364	Sterimol/B1: 3.52371	Sterimol/B2: 4.03059	Sterimol/B3: 7.22593
Sterimol/B4: 8.95028	Sterimol/L: 15.7914

Surface and Volume Properties
Accessible surface: 694.851	Positive charged surface: 411.264	Negative charged surface: 283.587	Volume: 386.375
Hydrophobic surface: 540.51	Hydrophilic surface: 154.341

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.