MMsINC Database Search


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MMsINC code: MMs01621400

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NC(CC)C

InChI:

InChI=1/C15H22N2O3S/c1-3-12(2)16-15(18)13-7-6-8-14(11-13)21(19,20)17-9-4-5-10-17/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5184 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.85314	SlogP: 1.9994	Reactive groups: 0

Topological Properties
Globularity: 0.113641	Sterimol/B1: 2.30001	Sterimol/B2: 2.86985	Sterimol/B3: 5.9231
Sterimol/B4: 6.13945	Sterimol/L: 14.9883

Surface and Volume Properties
Accessible surface: 558.618	Positive charged surface: 360.875	Negative charged surface: 197.742	Volume: 299.375
Hydrophobic surface: 425.793	Hydrophilic surface: 132.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.