MMsINC Database Search


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MMsINC code: MMs02682458

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NCCn2c3c(cc2C)cccc3)cc1

InChI:

InChI=1/C17H17ClN2O2S/c1-13-12-14-4-2-3-5-17(14)20(13)11-10-19-23(21,22)16-8-6-15(18)7-9-16/h2-9,12,19H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5398 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -4.24879	SlogP: 3.84802	Reactive groups: 0

Topological Properties
Globularity: 0.140987	Sterimol/B1: 2.01102	Sterimol/B2: 3.47835	Sterimol/B3: 4.40228
Sterimol/B4: 8.35715	Sterimol/L: 13.8768

Surface and Volume Properties
Accessible surface: 583.533	Positive charged surface: 270.694	Negative charged surface: 307.275	Volume: 313.5
Hydrophobic surface: 495.914	Hydrophilic surface: 87.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.