MMsINC Database Search


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MMsINC code: MMs03130600

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N\N=C/1\Cc2n(CC\1)ccc2)c1ccc(cc1)C

InChI:

InChI=1/C15H17N3O2S/c1-12-4-6-15(7-5-12)21(19,20)17-16-13-8-10-18-9-2-3-14(18)11-13/h2-7,9,17H,8,10-11H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8654 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.86774	SlogP: 2.34359	Reactive groups: 0

Topological Properties
Globularity: 0.136795	Sterimol/B1: 2.46565	Sterimol/B2: 3.30884	Sterimol/B3: 4.35139
Sterimol/B4: 7.64925	Sterimol/L: 14.2961

Surface and Volume Properties
Accessible surface: 545.223	Positive charged surface: 314.748	Negative charged surface: 230.475	Volume: 279.5
Hydrophobic surface: 433.527	Hydrophilic surface: 111.696

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.