MMsINC Database Search


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MMsINC code: MMs00976320

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)NC(CC)C)c1cc2CC(N(c2cc1)C(=O)CC)C

InChI:

InChI=1/C19H28N2O4S/c1-5-13(3)20-18(22)9-10-26(24,25)16-7-8-17-15(12-16)11-14(4)21(17)19(23)6-2/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,20,22)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9209 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -3.25256	SlogP: 2.45267	Reactive groups: 0

Topological Properties
Globularity: 0.0450571	Sterimol/B1: 3.02473	Sterimol/B2: 3.27494	Sterimol/B3: 5.35732
Sterimol/B4: 7.03898	Sterimol/L: 18.9959

Surface and Volume Properties
Accessible surface: 669.856	Positive charged surface: 438.649	Negative charged surface: 231.207	Volume: 364.5
Hydrophobic surface: 467.449	Hydrophilic surface: 202.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.