MMsINC Database Search


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MMsINC code: MMs01475683

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃S

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)CSc1cc2OCCOc2cc1)C

InChI:

InChI=1/C18H17Cl2NO3S/c1-11(14-4-2-12(19)8-15(14)20)21-18(22)10-25-13-3-5-16-17(9-13)24-7-6-23-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5859 kcal/mol

Physical Properties
Molecular Weight: 398.31 g/mol	logS: -6.39214	SlogP: 4.8296	Reactive groups: 0

Topological Properties
Globularity: 0.0241016	Sterimol/B1: 2.24546	Sterimol/B2: 2.35904	Sterimol/B3: 4.74345
Sterimol/B4: 7.07018	Sterimol/L: 19.9782

Surface and Volume Properties
Accessible surface: 636.926	Positive charged surface: 326.505	Negative charged surface: 310.422	Volume: 345.125
Hydrophobic surface: 527.958	Hydrophilic surface: 108.968

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.