MMsINC Database Search


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MMsINC code: MMs02641698

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S1c2c(NC(=O)C1CC(=O)NCC1OCCC1)cccc2

InChI:

InChI=1/C15H18N2O3S/c18-14(16-9-10-4-3-7-20-10)8-13-15(19)17-11-5-1-2-6-12(11)21-13/h1-2,5-6,10,13H,3-4,7-9H2,(H,16,18)(H,17,19)/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3646 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.50672	SlogP: 1.7847	Reactive groups: 0

Topological Properties
Globularity: 0.0696815	Sterimol/B1: 2.88599	Sterimol/B2: 2.99568	Sterimol/B3: 4.45836
Sterimol/B4: 7.48209	Sterimol/L: 14.9968

Surface and Volume Properties
Accessible surface: 543.786	Positive charged surface: 353.799	Negative charged surface: 189.987	Volume: 282
Hydrophobic surface: 402.007	Hydrophilic surface: 141.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.