MMsINC Database Search


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MMsINC code: MMs01016720

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1cc(cc(c1)C)C)C

InChI:

InChI=1/C18H20N2O3S/c1-12-8-13(2)10-16(9-12)19-18(21)15-4-5-17-14(11-15)6-7-20(17)24(3,22)23/h4-5,8-11H,6-7H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.135 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.40014	SlogP: 2.87781	Reactive groups: 0

Topological Properties
Globularity: 0.0429527	Sterimol/B1: 2.1231	Sterimol/B2: 2.72837	Sterimol/B3: 4.45301
Sterimol/B4: 6.77194	Sterimol/L: 17.4011

Surface and Volume Properties
Accessible surface: 592.921	Positive charged surface: 349.92	Negative charged surface: 243.001	Volume: 320.25
Hydrophobic surface: 495.106	Hydrophilic surface: 97.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.