MMsINC Database Search


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MMsINC code: MMs01237029

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S

SMILES:

Clc1ccc(NC(=O)CN(S(=O)(=O)c2ccc(cc2)C)C)cc1

InChI:

InChI=1/C16H17ClN2O3S/c1-12-3-9-15(10-4-12)23(21,22)19(2)11-16(20)18-14-7-5-13(17)6-8-14/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6367 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -4.50308	SlogP: 2.90762	Reactive groups: 0

Topological Properties
Globularity: 0.178754	Sterimol/B1: 2.04879	Sterimol/B2: 3.85997	Sterimol/B3: 4.08139
Sterimol/B4: 9.56986	Sterimol/L: 13.5344

Surface and Volume Properties
Accessible surface: 568.342	Positive charged surface: 308.891	Negative charged surface: 259.45	Volume: 312.625
Hydrophobic surface: 479.894	Hydrophilic surface: 88.448

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.