MMsINC Database Search


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MMsINC code: MMs02553981

Type: Tautomer
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1\C(=C/c2oc(cc2)C)\C(=O)N=C1Nc1cccc(C)c1C

InChI:

InChI=1/C17H16N2O2S/c1-10-5-4-6-14(12(10)3)18-17-19-16(20)15(22-17)9-13-8-7-11(2)21-13/h4-9H,1-3H3,(H,18,19,20)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9774 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.70864	SlogP: 4.28726	Reactive groups: 0

Topological Properties
Globularity: 0.006472	Sterimol/B1: 2.08527	Sterimol/B2: 2.64855	Sterimol/B3: 3.84273
Sterimol/B4: 5.64095	Sterimol/L: 17.195

Surface and Volume Properties
Accessible surface: 563.04	Positive charged surface: 307.281	Negative charged surface: 255.759	Volume: 292.625
Hydrophobic surface: 461.439	Hydrophilic surface: 101.601

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

search links for this molecule:

Parent related molecule:

MMs02553980
OTAVA-ZINC00090972