MMsINC Database Search


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MMsINC code: MMs02725482

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄S₂

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C18H18ClN3O4S2/c19-14-3-1-13(2-4-14)17(23)21-18(27)20-15-5-7-16(8-6-15)28(24,25)22-9-11-26-12-10-22/h1-8H,9-12H2,(H2,20,21,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.103 kcal/mol

Physical Properties
Molecular Weight: 439.944 g/mol	logS: -5.75769	SlogP: 2.4877	Reactive groups: 0

Topological Properties
Globularity: 0.0282024	Sterimol/B1: 2.73528	Sterimol/B2: 3.86144	Sterimol/B3: 3.91148
Sterimol/B4: 5.13642	Sterimol/L: 21.6088

Surface and Volume Properties
Accessible surface: 662.526	Positive charged surface: 354.214	Negative charged surface: 308.312	Volume: 366.125
Hydrophobic surface: 487.524	Hydrophilic surface: 175.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.