MMsINC Database Search


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MMsINC code: MMs01238099

Type: Tautomer
Formula: C₁₉H₁₇N₃S

SMILES:

s1cccc1C(Nc1ncccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H17N3S/c1-13-18(14-7-2-3-8-15(14)21-13)19(16-9-6-12-23-16)22-17-10-4-5-11-20-17/h2-12,19,21H,1H3,(H,20,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1016 kcal/mol

Physical Properties
Molecular Weight: 319.432 g/mol	logS: -4.18022	SlogP: 5.22982	Reactive groups: 0

Topological Properties
Globularity: 0.312194	Sterimol/B1: 2.38006	Sterimol/B2: 2.99384	Sterimol/B3: 7.32448
Sterimol/B4: 8.37347	Sterimol/L: 14.3711

Surface and Volume Properties
Accessible surface: 549.209	Positive charged surface: 309.754	Negative charged surface: 236.044	Volume: 311.875
Hydrophobic surface: 493.57	Hydrophilic surface: 55.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01238098
ENAMINE-ZINC01096540