MMsINC Database Search


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MMsINC code: MMs03618308

Type: Neutral
Formula: C₂₂H₂₁ClN₂S

SMILES:

Clc1cc(NC(=S)N(Cc2ccccc2)CCc2ccccc2)ccc1

InChI:

InChI=1/C22H21ClN2S/c23-20-12-7-13-21(16-20)24-22(26)25(17-19-10-5-2-6-11-19)15-14-18-8-3-1-4-9-18/h1-13,16H,14-15,17H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.504 kcal/mol

Physical Properties
Molecular Weight: 380.943 g/mol	logS: -7.10734	SlogP: 6.04807	Reactive groups: 0

Topological Properties
Globularity: 0.102539	Sterimol/B1: 3.44163	Sterimol/B2: 4.38403	Sterimol/B3: 4.48334
Sterimol/B4: 8.5604	Sterimol/L: 16.2368

Surface and Volume Properties
Accessible surface: 640.121	Positive charged surface: 310.996	Negative charged surface: 329.124	Volume: 372.375
Hydrophobic surface: 593.632	Hydrophilic surface: 46.489

Pharmacophoric Properties
Hydrogen bond donors: 1	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.