MMsINC Database Search


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MMsINC code: MMs02712441

Type: Neutral
Formula: C₁₄H₂₁N₃OS

SMILES:

S=C(Nc1ccc(N(C(=O)C)C)cc1)NCC(C)C

InChI:

InChI=1/C14H21N3OS/c1-10(2)9-15-14(19)16-12-5-7-13(8-6-12)17(4)11(3)18/h5-8,10H,9H2,1-4H3,(H2,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.156 kcal/mol

Physical Properties
Molecular Weight: 279.408 g/mol	logS: -3.47904	SlogP: 2.6117	Reactive groups: 0

Topological Properties
Globularity: 0.0245321	Sterimol/B1: 2.71283	Sterimol/B2: 2.78632	Sterimol/B3: 3.33174
Sterimol/B4: 5.02023	Sterimol/L: 17.8752

Surface and Volume Properties
Accessible surface: 541.476	Positive charged surface: 355.192	Negative charged surface: 186.284	Volume: 279.125
Hydrophobic surface: 384.586	Hydrophilic surface: 156.89

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.