MMsINC Database Search


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MMsINC code: MMs01073594

Type: Neutral
Formula: C₁₇H₁₆N₂S

SMILES:

S(Cc1c2c(ccc1)cccc2)c1nc(cc(n1)C)C

InChI:

InChI=1/C17H16N2S/c1-12-10-13(2)19-17(18-12)20-11-15-8-5-7-14-6-3-4-9-16(14)15/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3897 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -6.18344	SlogP: 4.80534	Reactive groups: 0

Topological Properties
Globularity: 0.121288	Sterimol/B1: 1.969	Sterimol/B2: 4.70163	Sterimol/B3: 5.19222
Sterimol/B4: 7.05855	Sterimol/L: 15.2241

Surface and Volume Properties
Accessible surface: 535.142	Positive charged surface: 303.85	Negative charged surface: 221.942	Volume: 282.375
Hydrophobic surface: 477.051	Hydrophilic surface: 58.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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.