MMsINC Database Search


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MMsINC code: MMs01067437

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1ccccc1CNC(=O)CN1S(=O)(=O)N(CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H22ClN3O3S/c1-15-6-8-16(9-7-15)13-22-10-11-23(27(22,25)26)14-19(24)21-12-17-4-2-3-5-18(17)20/h2-9H,10-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7854 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -4.31287	SlogP: 2.86002	Reactive groups: 0

Topological Properties
Globularity: 0.0550122	Sterimol/B1: 2.40979	Sterimol/B2: 2.57327	Sterimol/B3: 5.21201
Sterimol/B4: 7.67791	Sterimol/L: 19.6416

Surface and Volume Properties
Accessible surface: 675.265	Positive charged surface: 395.193	Negative charged surface: 280.072	Volume: 366.5
Hydrophobic surface: 568.146	Hydrophilic surface: 107.119

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.