MMsINC Database Search


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MMsINC code: MMs01065685

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C18H19N3O2S/c1-3-21(17-7-4-6-15(2)14-17)24(22,23)18-10-8-16(9-11-18)20-13-5-12-19-20/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2475 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.07734	SlogP: 3.39592	Reactive groups: 0

Topological Properties
Globularity: 0.0833439	Sterimol/B1: 2.18037	Sterimol/B2: 2.69109	Sterimol/B3: 6.11983
Sterimol/B4: 7.69943	Sterimol/L: 16.4127

Surface and Volume Properties
Accessible surface: 569.407	Positive charged surface: 311.014	Negative charged surface: 258.393	Volume: 322.125
Hydrophobic surface: 457.487	Hydrophilic surface: 111.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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.