MMsINC Database Search


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MMsINC code: MMs02040186

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C19H20N2O3S/c22-19(21-14-11-15-5-1-2-6-18(15)21)16-7-9-17(10-8-16)25(23,24)20-12-3-4-13-20/h1-2,5-10H,3-4,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.921 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -3.89869	SlogP: 2.67397	Reactive groups: 0

Topological Properties
Globularity: 0.0751826	Sterimol/B1: 3.13444	Sterimol/B2: 4.19209	Sterimol/B3: 4.6287
Sterimol/B4: 5.38854	Sterimol/L: 17.3934

Surface and Volume Properties
Accessible surface: 580.123	Positive charged surface: 359.963	Negative charged surface: 220.16	Volume: 328.125
Hydrophobic surface: 493.889	Hydrophilic surface: 86.234

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.