MMsINC Database Search


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MMsINC code: MMs01057018

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1cc(NC(=O)C=2SCCOC=2C)c(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C18H17ClN2O4S/c1-11-16(26-8-7-24-11)18(23)21-15-9-12(19)4-5-14(15)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)=93.3765 kcal/mol

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

Topological Properties
Globularity: 0.059896	Sterimol/B1: 2.38241	Sterimol/B2: 5.45391	Sterimol/B3: 5.68232
Sterimol/B4: 7.18704	Sterimol/L: 17.1111

Surface and Volume Properties
Accessible surface: 639.827	Positive charged surface: 348.604	Negative charged surface: 291.223	Volume: 340.375
Hydrophobic surface: 533.9	Hydrophilic surface: 105.927

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.