MMsINC Database Search


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MMsINC code: MMs01055258

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc([nH]c1)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H23N3O3S/c1-13(2)14-5-7-15(8-6-14)20-18(22)17-11-16(12-19-17)25(23,24)21-9-3-4-10-21/h5-8,11-13,19H,3-4,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1463 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -3.92131	SlogP: 3.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0522274	Sterimol/B1: 2.50679	Sterimol/B2: 3.79803	Sterimol/B3: 4.73737
Sterimol/B4: 6.36885	Sterimol/L: 19.4733

Surface and Volume Properties
Accessible surface: 631.23	Positive charged surface: 396.099	Negative charged surface: 235.131	Volume: 341.375
Hydrophobic surface: 442.455	Hydrophilic surface: 188.775

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.