MMsINC Database Search


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MMsINC code: MMs02978574

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1cc(ccc1NC(=S)N(C(C)c1occc1)Cc1occc1)C

InChI:

InChI=1/C19H19ClN2O2S/c1-13-7-8-17(16(20)11-13)21-19(25)22(12-15-5-3-9-23-15)14(2)18-6-4-10-24-18/h3-11,14H,12H2,1-2H3,(H,21,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.376 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -7.35014	SlogP: 6.15652	Reactive groups: 0

Topological Properties
Globularity: 0.134286	Sterimol/B1: 4.06608	Sterimol/B2: 4.68307	Sterimol/B3: 4.9137
Sterimol/B4: 8.52094	Sterimol/L: 15.0853

Surface and Volume Properties
Accessible surface: 596.598	Positive charged surface: 293.052	Negative charged surface: 303.546	Volume: 346.125
Hydrophobic surface: 528.485	Hydrophilic surface: 68.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.