MMsINC Database Search


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MMsINC code: MMs01054226

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1cc2N(CCSc2cc1)C(=O)C

InChI:

InChI=1/C18H19ClN2O3S2/c1-13(22)21-10-11-25-18-7-6-16(12-17(18)21)26(23,24)20-9-8-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.524 kcal/mol

Physical Properties
Molecular Weight: 410.946 g/mol	logS: -5.06022	SlogP: 3.31957	Reactive groups: 0

Topological Properties
Globularity: 0.115526	Sterimol/B1: 2.4555	Sterimol/B2: 4.53254	Sterimol/B3: 6.00525
Sterimol/B4: 6.35084	Sterimol/L: 16.9756

Surface and Volume Properties
Accessible surface: 640.092	Positive charged surface: 326.327	Negative charged surface: 313.765	Volume: 351.75
Hydrophobic surface: 487.743	Hydrophilic surface: 152.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.