MMsINC Database Search


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MMsINC code: MMs02586220

Type: Neutral
Formula: C₁₃H₁₆ClNO₃S

SMILES:

Clc1cc(NC(=O)CC2CCS(=O)(=O)C2)c(cc1)C

InChI:

InChI=1/C13H16ClNO3S/c1-9-2-3-11(14)7-12(9)15-13(16)6-10-4-5-19(17,18)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0354 kcal/mol

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

Topological Properties
Globularity: 0.0691387	Sterimol/B1: 2.02146	Sterimol/B2: 3.64797	Sterimol/B3: 3.86196
Sterimol/B4: 7.96079	Sterimol/L: 14.4546

Surface and Volume Properties
Accessible surface: 509.277	Positive charged surface: 263.16	Negative charged surface: 246.117	Volume: 258.25
Hydrophobic surface: 409.874	Hydrophilic surface: 99.403

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.