MMsINC Database Search


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MMsINC code: MMs01057090

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1cc(NC(=O)C=2SCCOC=2C)ccc1C(=O)NCc1occc1

InChI:

InChI=1/C18H17ClN2O4S/c1-11-16(26-8-7-24-11)18(23)21-12-4-5-14(15(19)9-12)17(22)20-10-13-3-2-6-25-13/h2-6,9H,7-8,10H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5929 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -5.79272	SlogP: 4.0628	Reactive groups: 0

Topological Properties
Globularity: 0.0327244	Sterimol/B1: 2.38138	Sterimol/B2: 3.96804	Sterimol/B3: 4.81813
Sterimol/B4: 5.76646	Sterimol/L: 19.7891

Surface and Volume Properties
Accessible surface: 637.945	Positive charged surface: 355.4	Negative charged surface: 282.545	Volume: 340.75
Hydrophobic surface: 518.572	Hydrophilic surface: 119.373

Pharmacophoric Properties
Hydrogen bond donors: 2	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.