MMsINC Database Search


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MMsINC code: MMs01527067

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1NC(=O)CCl

InChI:

InChI=1/C16H16Cl2N2O3S/c1-2-20(12-6-4-3-5-7-12)24(22,23)13-8-9-14(18)15(10-13)19-16(21)11-17/h3-10H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.151 kcal/mol

Physical Properties
Molecular Weight: 387.287 g/mol	logS: -5.15117	SlogP: 3.7325	Reactive groups: 1

Topological Properties
Globularity: 0.0919005	Sterimol/B1: 2.46283	Sterimol/B2: 2.48623	Sterimol/B3: 5.31199
Sterimol/B4: 7.72017	Sterimol/L: 15.7426

Surface and Volume Properties
Accessible surface: 578.452	Positive charged surface: 256.864	Negative charged surface: 321.588	Volume: 324
Hydrophobic surface: 398.875	Hydrophilic surface: 179.577

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.