MMsINC Database Search


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MMsINC code: MMs02717287

Type: Neutral
Formula: C₂₃H₂₅ClN₂OS

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=S)N2CCC(CC2)C)cc1

InChI:

InChI=1/C23H25ClN2OS/c1-17-10-12-25(13-11-17)23(28)21-16-26(22-5-3-2-4-20(21)22)14-15-27-19-8-6-18(24)7-9-19/h2-9,16-17H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9835 kcal/mol

Physical Properties
Molecular Weight: 412.985 g/mol	logS: -6.92921	SlogP: 6.0475	Reactive groups: 0

Topological Properties
Globularity: 0.123797	Sterimol/B1: 3.07582	Sterimol/B2: 3.49392	Sterimol/B3: 6.68076
Sterimol/B4: 7.9156	Sterimol/L: 17.6446

Surface and Volume Properties
Accessible surface: 699.438	Positive charged surface: 393.633	Negative charged surface: 302.846	Volume: 401.25
Hydrophobic surface: 605.555	Hydrophilic surface: 93.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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.