MMsINC Database Search


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MMsINC code: MMs02289687

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

S=C1NC(C(CC)c2ccccc2)C(=O)N1

InChI:

InChI=1/C12H14N2OS/c1-2-9(8-6-4-3-5-7-8)10-11(15)14-12(16)13-10/h3-7,9-10H,2H2,1H3,(H2,13,14,15,16)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7837 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -3.9218	SlogP: 1.5531	Reactive groups: 0

Topological Properties
Globularity: 0.213708	Sterimol/B1: 2.49089	Sterimol/B2: 3.07278	Sterimol/B3: 4.31047
Sterimol/B4: 7.13215	Sterimol/L: 13.4883

Surface and Volume Properties
Accessible surface: 439.995	Positive charged surface: 243.054	Negative charged surface: 196.942	Volume: 222.75
Hydrophobic surface: 251.176	Hydrophilic surface: 188.819

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

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.