MMsINC Database Search


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MMsINC code: MMs03716734

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2[nH]ncc2cc1)c1ccc(cc1)CCC

InChI:

InChI=1/C16H17N3O2S/c1-2-3-12-4-8-15(9-5-12)22(20,21)19-14-7-6-13-11-17-18-16(13)10-14/h4-11,19H,2-3H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.972 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.8338	SlogP: 3.31617	Reactive groups: 0

Topological Properties
Globularity: 0.114491	Sterimol/B1: 3.64646	Sterimol/B2: 3.80436	Sterimol/B3: 4.12643
Sterimol/B4: 7.30725	Sterimol/L: 15.0397

Surface and Volume Properties
Accessible surface: 541.198	Positive charged surface: 329.087	Negative charged surface: 207.788	Volume: 291.125
Hydrophobic surface: 377.626	Hydrophilic surface: 163.572

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.