MMsINC Database Search


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MMsINC code: MMs02962195

Type: Neutral
Formula: C₁₈H₂₁ClN₂S₂

SMILES:

Clc1ccc(SCCNC(=S)Nc2c(cccc2C)CC)cc1

InChI:

InChI=1/C18H21ClN2S2/c1-3-14-6-4-5-13(2)17(14)21-18(22)20-11-12-23-16-9-7-15(19)8-10-16/h4-10H,3,11-12H2,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5756 kcal/mol

Physical Properties
Molecular Weight: 364.965 g/mol	logS: -7.03102	SlogP: 5.28949	Reactive groups: 0

Topological Properties
Globularity: 0.0513499	Sterimol/B1: 2.48368	Sterimol/B2: 3.52368	Sterimol/B3: 4.60174
Sterimol/B4: 7.8957	Sterimol/L: 19.8679

Surface and Volume Properties
Accessible surface: 626.453	Positive charged surface: 320.284	Negative charged surface: 306.17	Volume: 347.125
Hydrophobic surface: 507.815	Hydrophilic surface: 118.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.