MMsINC Database Search


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MMsINC code: MMs01032813

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃S

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2c3ncccc3ccc2)C)ccc1

InChI:

InChI=1/C18H16ClN3O3S/c1-22(12-17(23)21-15-8-3-7-14(19)11-15)26(24,25)16-9-2-5-13-6-4-10-20-18(13)16/h2-11H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1553 kcal/mol

Physical Properties
Molecular Weight: 389.863 g/mol	logS: -4.6177	SlogP: 3.1474	Reactive groups: 0

Topological Properties
Globularity: 0.0638302	Sterimol/B1: 2.73016	Sterimol/B2: 4.1524	Sterimol/B3: 4.20112
Sterimol/B4: 7.26515	Sterimol/L: 18.2362

Surface and Volume Properties
Accessible surface: 606.415	Positive charged surface: 320.447	Negative charged surface: 280.543	Volume: 335.875
Hydrophobic surface: 512.196	Hydrophilic surface: 94.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.