MMsINC Database Search


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MMsINC code: MMs02097171

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nc(ncc1S(=O)(=O)c1ccc(cc1)C)N

InChI:

InChI=1/C17H14ClN3O2S/c1-11-2-8-14(9-3-11)24(22,23)15-10-20-17(19)21-16(15)12-4-6-13(18)7-5-12/h2-10H,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3947 kcal/mol

Physical Properties
Molecular Weight: 359.837 g/mol	logS: -6.1783	SlogP: 3.52042	Reactive groups: 0

Topological Properties
Globularity: 0.209607	Sterimol/B1: 2.81209	Sterimol/B2: 3.47873	Sterimol/B3: 5.65561
Sterimol/B4: 8.20186	Sterimol/L: 13.7717

Surface and Volume Properties
Accessible surface: 535.01	Positive charged surface: 277.382	Negative charged surface: 256.216	Volume: 308
Hydrophobic surface: 380.097	Hydrophilic surface: 154.913

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.