MMsINC Database Search


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MMsINC code: MMs01027170

Type: Neutral
Formula: C₂₁H₂₁ClN₂OS

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)N2CCCCC2)cc(cc3)C)cc1

InChI:

InChI=1/C21H21ClN2OS/c1-14-5-10-17-18(13-14)23-19(21(25)24-11-3-2-4-12-24)20(17)26-16-8-6-15(22)7-9-16/h5-10,13,23H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1532 kcal/mol

Physical Properties
Molecular Weight: 384.931 g/mol	logS: -6.67546	SlogP: 5.90702	Reactive groups: 0

Topological Properties
Globularity: 0.134376	Sterimol/B1: 2.37846	Sterimol/B2: 3.45563	Sterimol/B3: 3.99489
Sterimol/B4: 11.9861	Sterimol/L: 14.4119

Surface and Volume Properties
Accessible surface: 628.388	Positive charged surface: 358.386	Negative charged surface: 267.934	Volume: 360.375
Hydrophobic surface: 583.81	Hydrophilic surface: 44.578

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.