MMsINC Database Search


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MMsINC code: MMs01253340

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃S

SMILES:

Clc1ccccc1NC(=O)CSCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H15ClN2O3S/c19-14-7-3-4-8-15(14)20-16(22)11-25-10-9-21-17(23)12-5-1-2-6-13(12)18(21)24/h1-8H,9-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8588 kcal/mol

Physical Properties
Molecular Weight: 374.848 g/mol	logS: -5.65733	SlogP: 3.3079	Reactive groups: 0

Topological Properties
Globularity: 0.0297849	Sterimol/B1: 2.51992	Sterimol/B2: 4.05489	Sterimol/B3: 4.80773
Sterimol/B4: 4.98161	Sterimol/L: 20.643

Surface and Volume Properties
Accessible surface: 629.584	Positive charged surface: 320.113	Negative charged surface: 309.47	Volume: 326.75
Hydrophobic surface: 485.492	Hydrophilic surface: 144.092

Pharmacophoric Properties
Hydrogen bond donors: 1	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.