MMsINC Database Search


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MMsINC code: MMs00777416

Type: Neutral
Formula: C₁₈H₁₄ClNO₅S

SMILES:

Clc1cc(ccc1)-c1oc(cc1)\C=C\1/SC(=O)N(CC(OCC)=O)C/1=O

InChI:

InChI=1/C18H14ClNO5S/c1-2-24-16(21)10-20-17(22)15(26-18(20)23)9-13-6-7-14(25-13)11-4-3-5-12(19)8-11/h3-9H,2,10H2,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5383 kcal/mol

Physical Properties
Molecular Weight: 391.831 g/mol	logS: -6.60109	SlogP: 4.1994	Reactive groups: 1

Topological Properties
Globularity: 0.0764549	Sterimol/B1: 2.55465	Sterimol/B2: 3.19612	Sterimol/B3: 4.41699
Sterimol/B4: 9.31252	Sterimol/L: 15.9526

Surface and Volume Properties
Accessible surface: 627.526	Positive charged surface: 304.687	Negative charged surface: 322.839	Volume: 333.25
Hydrophobic surface: 458.547	Hydrophilic surface: 168.979

Pharmacophoric Properties
Hydrogen bond donors: 0	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.