MMsINC Database Search


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MMsINC code: MMs03566601

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)CCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H24N2O3S/c1-3-20-25(23,24)18-12-9-16(10-13-18)11-14-19(22)21-15(2)17-7-5-4-6-8-17/h4-10,12-13,15,20H,3,11,14H2,1-2H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4019 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.7347	SlogP: 2.89027	Reactive groups: 0

Topological Properties
Globularity: 0.0496373	Sterimol/B1: 2.56681	Sterimol/B2: 4.07003	Sterimol/B3: 4.67873
Sterimol/B4: 5.65382	Sterimol/L: 20.463

Surface and Volume Properties
Accessible surface: 661.384	Positive charged surface: 390.918	Negative charged surface: 270.467	Volume: 349.5
Hydrophobic surface: 499.837	Hydrophilic surface: 161.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.