MMsINC Database Search


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MMsINC code: MMs02690101

Type: Neutral
Formula: C₁₇H₂₂N₄O₂S

SMILES:

S(=O)(=O)(NC)c1cnccc1N1CCN(CC1)c1cc(ccc1)C

InChI:

InChI=1/C17H22N4O2S/c1-14-4-3-5-15(12-14)20-8-10-21(11-9-20)16-6-7-19-13-17(16)24(22,23)18-2/h3-7,12-13,18H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.54 kcal/mol

Physical Properties
Molecular Weight: 346.455 g/mol	logS: -2.23664	SlogP: 1.62472	Reactive groups: 0

Topological Properties
Globularity: 0.0857811	Sterimol/B1: 3.65904	Sterimol/B2: 3.77944	Sterimol/B3: 4.17088
Sterimol/B4: 6.20507	Sterimol/L: 15.8461

Surface and Volume Properties
Accessible surface: 562.063	Positive charged surface: 397.329	Negative charged surface: 164.733	Volume: 325.375
Hydrophobic surface: 454.864	Hydrophilic surface: 107.199

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.