MMsINC Database Search


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MMsINC code: MMs02104945

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(c1cc(OC)ccc1)c1nc(c2CCCc2n1)C

InChI:

InChI=1/C15H16N2O3S/c1-10-13-7-4-8-14(13)17-15(16-10)21(18,19)12-6-3-5-11(9-12)20-2/h3,5-6,9H,4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.374 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -3.79139	SlogP: 2.11506	Reactive groups: 0

Topological Properties
Globularity: 0.112569	Sterimol/B1: 2.21317	Sterimol/B2: 2.32047	Sterimol/B3: 5.9518
Sterimol/B4: 6.86978	Sterimol/L: 14.3264

Surface and Volume Properties
Accessible surface: 536.632	Positive charged surface: 343.803	Negative charged surface: 192.829	Volume: 274.875
Hydrophobic surface: 448.712	Hydrophilic surface: 87.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.