MMsINC Database Search


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MMsINC code: MMs01760524

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc2nccc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2cc1

InChI:

InChI=1/C19H18ClN3O2S/c20-15-6-7-17-18(14-15)21-9-8-19(17)22-10-12-23(13-11-22)26(24,25)16-4-2-1-3-5-16/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.51 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -4.49186	SlogP: 3.3991	Reactive groups: 0

Topological Properties
Globularity: 0.0994871	Sterimol/B1: 3.35938	Sterimol/B2: 3.61429	Sterimol/B3: 3.67608
Sterimol/B4: 6.52406	Sterimol/L: 16.8976

Surface and Volume Properties
Accessible surface: 591.126	Positive charged surface: 321.469	Negative charged surface: 265.657	Volume: 343.25
Hydrophobic surface: 504.265	Hydrophilic surface: 86.861

Pharmacophoric Properties
Hydrogen bond donors: 0	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.