MMsINC Database Search


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MMsINC code: MMs02100769

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S=C(Nc1ccc(cc1)C(C)(C)C)NC(=O)c1ccccc1

InChI:

InChI=1/C18H20N2OS/c1-18(2,3)14-9-11-15(12-10-14)19-17(22)20-16(21)13-7-5-4-6-8-13/h4-12H,1-3H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.927 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -6.83794	SlogP: 4.1109	Reactive groups: 0

Topological Properties
Globularity: 0.028201	Sterimol/B1: 2.0242	Sterimol/B2: 3.49741	Sterimol/B3: 4.34427
Sterimol/B4: 4.69675	Sterimol/L: 18.6616

Surface and Volume Properties
Accessible surface: 568.94	Positive charged surface: 326.8	Negative charged surface: 242.139	Volume: 308.75
Hydrophobic surface: 411.351	Hydrophilic surface: 157.589

Pharmacophoric Properties
Hydrogen bond donors: 2	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.