MMsINC Database Search


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MMsINC code: MMs02155098

Type: Neutral
Formula: C₁₉H₂₁ClN₂OS

SMILES:

Clc1cc(NC(=S)N2CCC(CC2)c2ccccc2OC)ccc1

InChI:

InChI=1/C19H21ClN2OS/c1-23-18-8-3-2-7-17(18)14-9-11-22(12-10-14)19(24)21-16-6-4-5-15(20)13-16/h2-8,13-14H,9-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.494 kcal/mol

Physical Properties
Molecular Weight: 360.909 g/mol	logS: -5.81676	SlogP: 4.925	Reactive groups: 0

Topological Properties
Globularity: 0.113538	Sterimol/B1: 2.47152	Sterimol/B2: 3.99558	Sterimol/B3: 5.18122
Sterimol/B4: 7.36237	Sterimol/L: 15.8825

Surface and Volume Properties
Accessible surface: 611.386	Positive charged surface: 351.492	Negative charged surface: 259.894	Volume: 342.125
Hydrophobic surface: 528.354	Hydrophilic surface: 83.032

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.