MMsINC Database Search


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MMsINC code: MMs01019532

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c-2c(cc1C(=O)NC1CCCC1)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C18H18N2O2S/c1-20-14-9-5-4-8-12(14)16-13(18(20)22)10-15(23-16)17(21)19-11-6-2-3-7-11/h4-5,8-11H,2-3,6-7H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4793 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.90728	SlogP: 3.6775	Reactive groups: 0

Topological Properties
Globularity: 0.0292574	Sterimol/B1: 2.95176	Sterimol/B2: 3.35403	Sterimol/B3: 3.65926
Sterimol/B4: 7.44331	Sterimol/L: 16.3841

Surface and Volume Properties
Accessible surface: 559.858	Positive charged surface: 341.742	Negative charged surface: 218.116	Volume: 305.625
Hydrophobic surface: 483.409	Hydrophilic surface: 76.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.