MMsINC Database Search


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MMsINC code: MMs01054682

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S₂

SMILES:

Clc1cc(NS(=O)(=O)c2cc3N(CC(Sc3cc2)C)C(=O)C)ccc1C

InChI:

InChI=1/C18H19ClN2O3S2/c1-11-4-5-14(8-16(11)19)20-26(23,24)15-6-7-18-17(9-15)21(13(3)22)10-12(2)25-18/h4-9,12,20H,10H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.099 kcal/mol

Physical Properties
Molecular Weight: 410.946 g/mol	logS: -5.54239	SlogP: 4.29632	Reactive groups: 0

Topological Properties
Globularity: 0.0566203	Sterimol/B1: 2.60575	Sterimol/B2: 2.77262	Sterimol/B3: 4.71599
Sterimol/B4: 7.40093	Sterimol/L: 16.2157

Surface and Volume Properties
Accessible surface: 602.58	Positive charged surface: 314.155	Negative charged surface: 288.426	Volume: 348.5
Hydrophobic surface: 439.713	Hydrophilic surface: 162.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.