MMsINC Database Search


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MMsINC code: MMs00518731

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)c2ccc(OC(=S)N(CCC)CCC)cc2)cc1

InChI:

InChI=1/C20H23ClN2O2S/c1-3-13-23(14-4-2)20(26)25-18-11-5-15(6-12-18)19(24)22-17-9-7-16(21)8-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1159 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -6.70041	SlogP: 5.378	Reactive groups: 0

Topological Properties
Globularity: 0.0412508	Sterimol/B1: 2.3676	Sterimol/B2: 2.88035	Sterimol/B3: 4.21079
Sterimol/B4: 8.78915	Sterimol/L: 20.9574

Surface and Volume Properties
Accessible surface: 687.814	Positive charged surface: 378.185	Negative charged surface: 309.629	Volume: 374.25
Hydrophobic surface: 562.713	Hydrophilic surface: 125.101

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.