MMsINC Database Search


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MMsINC code: MMs01451667

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1c2c([nH]c1)cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C20H23N3O3S/c1-15-7-9-17(10-8-15)27(25,26)23(2)14-20(24)21-12-11-16-13-22-19-6-4-3-5-18(16)19/h3-10,13,22H,11-12,14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1681 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -4.0642	SlogP: 2.45569	Reactive groups: 0

Topological Properties
Globularity: 0.121965	Sterimol/B1: 2.10674	Sterimol/B2: 3.72971	Sterimol/B3: 4.78893
Sterimol/B4: 9.63018	Sterimol/L: 16.2458

Surface and Volume Properties
Accessible surface: 657.153	Positive charged surface: 409.045	Negative charged surface: 243.536	Volume: 365.5
Hydrophobic surface: 516.115	Hydrophilic surface: 141.038

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.