MMsINC Database Search


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MMsINC code: MMs00667692

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₃S

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(NC(=S)NC(=O)CC)cc1

InChI:

InChI=1/C19H20ClN3O3S/c1-3-17(24)23-19(27)22-14-8-6-13(7-9-14)21-18(25)12-5-10-16(26-4-2)15(20)11-12/h5-11H,3-4H2,1-2H3,(H,21,25)(H2,22,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.899 kcal/mol

Physical Properties
Molecular Weight: 405.906 g/mol	logS: -6.34146	SlogP: 4.214	Reactive groups: 0

Topological Properties
Globularity: 0.0159049	Sterimol/B1: 2.47336	Sterimol/B2: 3.10674	Sterimol/B3: 3.65688
Sterimol/B4: 6.20431	Sterimol/L: 23.8352

Surface and Volume Properties
Accessible surface: 694.338	Positive charged surface: 400.242	Negative charged surface: 294.096	Volume: 363.625
Hydrophobic surface: 494.951	Hydrophilic surface: 199.387

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.