MMsINC Database Search


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MMsINC code: MMs02051246

Type: Neutral
Formula: C₁₃H₁₆ClNO₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CC1CCS(=O)(=O)C1

InChI:

InChI=1/C13H16ClNO3S/c14-12-3-1-10(2-4-12)8-15-13(16)7-11-5-6-19(17,18)9-11/h1-4,11H,5-9H2,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2365 kcal/mol

Physical Properties
Molecular Weight: 301.794 g/mol	logS: -2.68533	SlogP: 2.0474	Reactive groups: 0

Topological Properties
Globularity: 0.0597761	Sterimol/B1: 2.70434	Sterimol/B2: 2.80973	Sterimol/B3: 4.10036
Sterimol/B4: 4.71016	Sterimol/L: 16.8611

Surface and Volume Properties
Accessible surface: 523.705	Positive charged surface: 273.041	Negative charged surface: 250.664	Volume: 262.5
Hydrophobic surface: 402.984	Hydrophilic surface: 120.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.