MMsINC Database Search


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MMsINC code: MMs00334003

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₂S

SMILES:

Clc1cc(NC(=O)C(C)C)ccc1N1CCN(CC1)C(=O)c1sccc1

InChI:

InChI=1/C19H22ClN3O2S/c1-13(2)18(24)21-14-5-6-16(15(20)12-14)22-7-9-23(10-8-22)19(25)17-4-3-11-26-17/h3-6,11-13H,7-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.167 kcal/mol

Physical Properties
Molecular Weight: 391.923 g/mol	logS: -4.44956	SlogP: 3.9584	Reactive groups: 0

Topological Properties
Globularity: 0.0547205	Sterimol/B1: 2.82076	Sterimol/B2: 5.00583	Sterimol/B3: 5.0183
Sterimol/B4: 5.26534	Sterimol/L: 18.4113

Surface and Volume Properties
Accessible surface: 640.678	Positive charged surface: 372.993	Negative charged surface: 267.684	Volume: 358.125
Hydrophobic surface: 524.693	Hydrophilic surface: 115.985

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.