MMsINC Database Search


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MMsINC code: MMs03151658

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₃S

SMILES:

Clc1cc(Cl)ccc1CSCC(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C17H15Cl2NO3S/c1-23-17(22)11-3-2-4-14(7-11)20-16(21)10-24-9-12-5-6-13(18)8-15(12)19/h2-8H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.591 kcal/mol

Physical Properties
Molecular Weight: 384.283 g/mol	logS: -6.19706	SlogP: 4.9183	Reactive groups: 0

Topological Properties
Globularity: 0.0371002	Sterimol/B1: 2.04005	Sterimol/B2: 3.78412	Sterimol/B3: 4.67832
Sterimol/B4: 8.46157	Sterimol/L: 18.9933

Surface and Volume Properties
Accessible surface: 637.349	Positive charged surface: 331.86	Negative charged surface: 305.489	Volume: 328.875
Hydrophobic surface: 523.108	Hydrophilic surface: 114.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.