MMsINC Database Search


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MMsINC code: MMs03642657

Type: Neutral
Formula: C₁₉H₂₅NO₂S

SMILES:

S(=O)(=O)(NCCCCc1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H25NO2S/c1-16(2)18-11-13-19(14-12-18)23(21,22)20-15-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-14,16,20H,6-7,10,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6148 kcal/mol

Physical Properties
Molecular Weight: 331.48 g/mol	logS: -5.27358	SlogP: 4.11117	Reactive groups: 0

Topological Properties
Globularity: 0.0597247	Sterimol/B1: 2.96601	Sterimol/B2: 3.40787	Sterimol/B3: 4.28522
Sterimol/B4: 7.80358	Sterimol/L: 17.2362

Surface and Volume Properties
Accessible surface: 637.832	Positive charged surface: 384.596	Negative charged surface: 253.236	Volume: 334.125
Hydrophobic surface: 515.309	Hydrophilic surface: 122.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.