MMsINC Database Search


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MMsINC code: MMs00121537

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S(C)c1nc(C)c(CC=C)c(n1)Nc1ccccc1

InChI:

InChI=1/C15H17N3S/c1-4-8-13-11(2)16-15(19-3)18-14(13)17-12-9-6-5-7-10-12/h4-7,9-10H,1,8H2,2-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8969 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -5.31401	SlogP: 3.97899	Reactive groups: 0

Topological Properties
Globularity: 0.0860316	Sterimol/B1: 2.64797	Sterimol/B2: 3.99392	Sterimol/B3: 5.13998
Sterimol/B4: 7.29227	Sterimol/L: 13.1486

Surface and Volume Properties
Accessible surface: 521.029	Positive charged surface: 301.25	Negative charged surface: 219.779	Volume: 273
Hydrophobic surface: 414.031	Hydrophilic surface: 106.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.