MMsINC Database Search


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MMsINC code: MMs02746124

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S1C(Cc2ccc(OCCc3ncc(cc3)CC)cc2)C(=O)NC1=O

InChI:

InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9953 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.62669	SlogP: 3.15951	Reactive groups: 0

Topological Properties
Globularity: 0.0314316	Sterimol/B1: 2.74273	Sterimol/B2: 3.60799	Sterimol/B3: 3.83337
Sterimol/B4: 5.42806	Sterimol/L: 20.9711

Surface and Volume Properties
Accessible surface: 631.656	Positive charged surface: 381.937	Negative charged surface: 249.72	Volume: 334.125
Hydrophobic surface: 428.408	Hydrophilic surface: 203.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.