MMsINC Database Search


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MMsINC code: MMs00881369

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1ccc(cc1)CCCCC

InChI:

InChI=1/C18H24N2O2S/c1-2-3-4-5-16-6-8-18(9-7-16)23(21,22)20-15-12-17-10-13-19-14-11-17/h6-11,13-14,20H,2-5,12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1552 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.32889	SlogP: 3.33524	Reactive groups: 0

Topological Properties
Globularity: 0.0481049	Sterimol/B1: 3.65874	Sterimol/B2: 3.73419	Sterimol/B3: 4.0651
Sterimol/B4: 7.16335	Sterimol/L: 19.0207

Surface and Volume Properties
Accessible surface: 632.201	Positive charged surface: 421.995	Negative charged surface: 210.206	Volume: 331.25
Hydrophobic surface: 510.265	Hydrophilic surface: 121.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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.