MMsINC Database Search


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MMsINC code: MMs02641172

Type: Neutral
Formula: C₁₃H₁₄N₂OS

SMILES:

S=C1N2C(CCC2)C(=O)N1c1ccc(cc1)C

InChI:

InChI=1/C13H14N2OS/c1-9-4-6-10(7-5-9)15-12(16)11-3-2-8-14(11)13(15)17/h4-7,11H,2-3,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.255 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -4.25056	SlogP: 2.09092	Reactive groups: 0

Topological Properties
Globularity: 0.0732689	Sterimol/B1: 3.16941	Sterimol/B2: 3.9254	Sterimol/B3: 4.10827
Sterimol/B4: 4.43395	Sterimol/L: 14.1515

Surface and Volume Properties
Accessible surface: 460.945	Positive charged surface: 276.686	Negative charged surface: 184.26	Volume: 233.5
Hydrophobic surface: 361.337	Hydrophilic surface: 99.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.