MMsINC Database Search


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MMsINC code: MMs02027503

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(\N=C(/N(C)C)\c1ccccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C17H20N2O3S/c1-4-22-15-10-12-16(13-11-15)23(20,21)18-17(19(2)3)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.639 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.94433	SlogP: 2.7824	Reactive groups: 0

Topological Properties
Globularity: 0.0829741	Sterimol/B1: 3.06746	Sterimol/B2: 4.45198	Sterimol/B3: 5.03738
Sterimol/B4: 6.12304	Sterimol/L: 17.1068

Surface and Volume Properties
Accessible surface: 588.8	Positive charged surface: 372.63	Negative charged surface: 216.17	Volume: 311
Hydrophobic surface: 514.065	Hydrophilic surface: 74.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.