MMsINC Database Search


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MMsINC code: MMs00717188

Type: Neutral
Formula: C₂₁H₁₅ClN₂OS

SMILES:

Clc1ccc(NC(=O)c2cc(ccc2)C)cc1-c1sc2c(n1)cccc2

InChI:

InChI=1/C21H15ClN2OS/c1-13-5-4-6-14(11-13)20(25)23-15-9-10-17(22)16(12-15)21-24-18-7-2-3-8-19(18)26-21/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3568 kcal/mol

Physical Properties
Molecular Weight: 378.883 g/mol	logS: -7.93385	SlogP: 6.17742	Reactive groups: 0

Topological Properties
Globularity: 0.0150603	Sterimol/B1: 2.2159	Sterimol/B2: 2.48959	Sterimol/B3: 3.66284
Sterimol/B4: 9.20812	Sterimol/L: 18.4357

Surface and Volume Properties
Accessible surface: 627.256	Positive charged surface: 311.213	Negative charged surface: 316.043	Volume: 343.5
Hydrophobic surface: 572.476	Hydrophilic surface: 54.78

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.