MMsINC Database Search


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MMsINC code: MMs02752230

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(nc1SC)cc1OCCOc1c2

InChI:

InChI=1/C17H13ClN2O3S/c1-24-17-19-12-8-14-15(23-7-6-22-14)9-13(12)20(17)16(21)10-2-4-11(18)5-3-10/h2-5,8-9H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4816 kcal/mol

Physical Properties
Molecular Weight: 360.821 g/mol	logS: -6.46083	SlogP: 3.8713	Reactive groups: 0

Topological Properties
Globularity: 0.117086	Sterimol/B1: 2.17992	Sterimol/B2: 3.9986	Sterimol/B3: 4.51833
Sterimol/B4: 10.3931	Sterimol/L: 14.6057

Surface and Volume Properties
Accessible surface: 575.895	Positive charged surface: 301.731	Negative charged surface: 274.164	Volume: 306.875
Hydrophobic surface: 472.88	Hydrophilic surface: 103.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.