MMsINC Database Search


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MMsINC code: MMs00291036

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S=C1NC(=O)C(Cc2cc(C)c(OC(C)C)cc2)C(=O)N1

InChI:

InChI=1/C15H18N2O3S/c1-8(2)20-12-5-4-10(6-9(12)3)7-11-13(18)16-15(21)17-14(11)19/h4-6,8,11H,7H2,1-3H3,(H2,16,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5549 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -4.23219	SlogP: 1.47179	Reactive groups: 0

Topological Properties
Globularity: 0.0702628	Sterimol/B1: 2.13734	Sterimol/B2: 3.03244	Sterimol/B3: 3.9702
Sterimol/B4: 8.01033	Sterimol/L: 15.7306

Surface and Volume Properties
Accessible surface: 536.123	Positive charged surface: 310.373	Negative charged surface: 225.749	Volume: 282.375
Hydrophobic surface: 297.141	Hydrophilic surface: 238.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.