MMsINC Database Search


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MMsINC code: MMs00320462

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

s1cccc1C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCCO

InChI:

InChI=1/C19H20N2O3S/c1-13-5-6-16-14(10-13)11-15(18(23)20-16)12-21(7-3-8-22)19(24)17-4-2-9-25-17/h2,4-6,9-11,22H,3,7-8,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.573 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.33908	SlogP: 2.91682	Reactive groups: 0

Topological Properties
Globularity: 0.08003	Sterimol/B1: 3.75591	Sterimol/B2: 3.87931	Sterimol/B3: 4.87755
Sterimol/B4: 6.03858	Sterimol/L: 16.8209

Surface and Volume Properties
Accessible surface: 591.663	Positive charged surface: 361.705	Negative charged surface: 229.959	Volume: 330.125
Hydrophobic surface: 451.533	Hydrophilic surface: 140.13

Pharmacophoric Properties
Hydrogen bond donors: 2	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.