MMsINC Database Search


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MMsINC code: MMs03641537

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(CC(NC(=O)C)C(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O2S/c1-13-5-7-16(8-6-13)24-12-17(21-14(2)22)18(23)20-11-15-4-3-9-19-10-15/h3-10,17H,11-12H2,1-2H3,(H,20,23)(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4511 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.74246	SlogP: 2.56962	Reactive groups: 0

Topological Properties
Globularity: 0.0720666	Sterimol/B1: 2.69033	Sterimol/B2: 2.83254	Sterimol/B3: 4.58903
Sterimol/B4: 9.98733	Sterimol/L: 17.001

Surface and Volume Properties
Accessible surface: 641.226	Positive charged surface: 404.991	Negative charged surface: 236.235	Volume: 334.25
Hydrophobic surface: 518.012	Hydrophilic surface: 123.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.