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MMsINC code: MMs01275717

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(CCC(NC(=O)N)C(=O)Nc1cc2c(cc1)cccc2)C

InChI:

InChI=1/C16H19N3O2S/c1-22-9-8-14(19-16(17)21)15(20)18-13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14H,8-9H2,1H3,(H,18,20)(H3,17,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0614 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -4.77828	SlogP: 2.5683	Reactive groups: 0

Topological Properties
Globularity: 0.086016	Sterimol/B1: 2.55124	Sterimol/B2: 2.68847	Sterimol/B3: 5.09683
Sterimol/B4: 6.96214	Sterimol/L: 17.3463

Surface and Volume Properties
Accessible surface: 580.814	Positive charged surface: 346.808	Negative charged surface: 222.623	Volume: 299.25
Hydrophobic surface: 397.854	Hydrophilic surface: 182.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.