MMsINC Database Search


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MMsINC code: MMs01515963

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₃S

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)\C(=N/NS(=O)(=O)c2cc(ccc2C)C)\C1=O

InChI:

InChI=1/C23H20ClN3O3S/c1-15-7-8-16(2)21(13-15)31(29,30)26-25-22-19-5-3-4-6-20(19)27(23(22)28)14-17-9-11-18(24)12-10-17/h3-13,26H,14H2,1-2H3/b25-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.021 kcal/mol

Physical Properties
Molecular Weight: 453.95 g/mol	logS: -7.19296	SlogP: 4.45264	Reactive groups: 0

Topological Properties
Globularity: 0.147486	Sterimol/B1: 3.55196	Sterimol/B2: 3.64875	Sterimol/B3: 5.44994
Sterimol/B4: 9.02544	Sterimol/L: 15.3122

Surface and Volume Properties
Accessible surface: 689.945	Positive charged surface: 320.12	Negative charged surface: 369.824	Volume: 403.375
Hydrophobic surface: 565.031	Hydrophilic surface: 124.914

Pharmacophoric Properties
Hydrogen bond donors: 1	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.