MMsINC Database Search


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MMsINC code: MMs03464039

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S1C2N(CC1(C)C)C(=O)C2NC(=O)Cc1ccccc1

InChI:

InChI=1/C15H18N2O2S/c1-15(2)9-17-13(19)12(14(17)20-15)16-11(18)8-10-6-4-3-5-7-10/h3-7,12,14H,8-9H2,1-2H3,(H,16,18)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.246 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.48377	SlogP: 1.40757	Reactive groups: 0

Topological Properties
Globularity: 0.0806656	Sterimol/B1: 2.16602	Sterimol/B2: 3.11835	Sterimol/B3: 4.10318
Sterimol/B4: 6.15112	Sterimol/L: 16.4098

Surface and Volume Properties
Accessible surface: 531.387	Positive charged surface: 285.482	Negative charged surface: 211.369	Volume: 277.625
Hydrophobic surface: 379.511	Hydrophilic surface: 151.876

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