MMsINC Database Search


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MMsINC code: MMs02645596

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S\1c2c(NC(=O)/C/1=C\C(=O)NCC1OCCC1)cccc2

InChI:

InChI=1/C15H16N2O3S/c18-14(16-9-10-4-3-7-20-10)8-13-15(19)17-11-5-1-2-6-12(11)21-13/h1-2,5-6,8,10H,3-4,7,9H2,(H,16,18)(H,17,19)/b13-8-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9354 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.60046	SlogP: 1.9099	Reactive groups: 0

Topological Properties
Globularity: 0.0217289	Sterimol/B1: 2.33961	Sterimol/B2: 3.56828	Sterimol/B3: 4.19507
Sterimol/B4: 6.06311	Sterimol/L: 17.4035

Surface and Volume Properties
Accessible surface: 539.577	Positive charged surface: 344.876	Negative charged surface: 194.701	Volume: 275.75
Hydrophobic surface: 396.566	Hydrophilic surface: 143.011

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