MMsINC Database Search


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MMsINC code: MMs01028364

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S1N(C(C(=O)NC2CCCC2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C15H18N2O2S/c1-10(14(18)16-11-6-2-3-7-11)17-15(19)12-8-4-5-9-13(12)20-17/h4-5,8-11H,2-3,6-7H2,1H3,(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2326 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -4.16288	SlogP: 2.5968	Reactive groups: 0

Topological Properties
Globularity: 0.0758824	Sterimol/B1: 1.9729	Sterimol/B2: 2.43403	Sterimol/B3: 5.47098
Sterimol/B4: 5.52319	Sterimol/L: 16.3468

Surface and Volume Properties
Accessible surface: 520.85	Positive charged surface: 318.327	Negative charged surface: 202.523	Volume: 272
Hydrophobic surface: 452.207	Hydrophilic surface: 68.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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.