MMsINC Database Search


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MMsINC code: MMs01605025

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1n[nH]c2c1cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C20H22N4O3S/c1-14-7-8-15(2)18(13-14)28(26,27)24-11-9-23(10-12-24)20(25)19-16-5-3-4-6-17(16)21-22-19/h3-8,13H,9-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.506 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -4.35179	SlogP: 2.32644	Reactive groups: 0

Topological Properties
Globularity: 0.077354	Sterimol/B1: 2.8735	Sterimol/B2: 3.46117	Sterimol/B3: 5.35675
Sterimol/B4: 5.89289	Sterimol/L: 19.2714

Surface and Volume Properties
Accessible surface: 629.051	Positive charged surface: 374.069	Negative charged surface: 248.672	Volume: 360
Hydrophobic surface: 502.29	Hydrophilic surface: 126.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.