MMsINC Database Search


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MMsINC code: MMs02051500

Type: Neutral
Formula: C₁₃H₁₆ClNO₃S

SMILES:

Clc1cc(NC(=O)CC2CCS(=O)(=O)C2)ccc1C

InChI:

InChI=1/C13H16ClNO3S/c1-9-2-3-11(7-12(9)14)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6383 kcal/mol

Physical Properties
Molecular Weight: 301.794 g/mol	logS: -2.90176	SlogP: 2.41172	Reactive groups: 0

Topological Properties
Globularity: 0.0548923	Sterimol/B1: 3.6474	Sterimol/B2: 3.69827	Sterimol/B3: 3.85167
Sterimol/B4: 4.81456	Sterimol/L: 15.6078

Surface and Volume Properties
Accessible surface: 518.989	Positive charged surface: 275.657	Negative charged surface: 243.332	Volume: 258.75
Hydrophobic surface: 407.647	Hydrophilic surface: 111.342

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.