MMsINC Database Search


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MMsINC code: MMs00605292

Type: Neutral
Formula: C₁₄H₁₆N₂S₂

SMILES:

s1cccc1CNC(=S)Nc1ccc(cc1C)C

InChI:

InChI=1/C14H16N2S2/c1-10-5-6-13(11(2)8-10)16-14(17)15-9-12-4-3-7-18-12/h3-8H,9H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7667 kcal/mol

Physical Properties
Molecular Weight: 276.428 g/mol	logS: -4.85379	SlogP: 4.11794	Reactive groups: 0

Topological Properties
Globularity: 0.033288	Sterimol/B1: 2.99662	Sterimol/B2: 3.55733	Sterimol/B3: 3.6845
Sterimol/B4: 5.19784	Sterimol/L: 16.884

Surface and Volume Properties
Accessible surface: 523.146	Positive charged surface: 277.375	Negative charged surface: 245.771	Volume: 268.125
Hydrophobic surface: 438.014	Hydrophilic surface: 85.132

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