MMsINC Database Search


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MMsINC code: MMs00037379

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(CC(=O)N1CC2N(CC1)C(=O)N(C(C)c1ccccc1)C2=O)C

InChI:

InChI=1/C17H21N3O3S/c1-12(13-6-4-3-5-7-13)20-16(22)14-10-18(15(21)11-24-2)8-9-19(14)17(20)23/h3-7,12,14H,8-11H2,1-2H3/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4533 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.23091	SlogP: 1.6811	Reactive groups: 0

Topological Properties
Globularity: 0.0750335	Sterimol/B1: 2.49898	Sterimol/B2: 2.94257	Sterimol/B3: 4.70034
Sterimol/B4: 7.26569	Sterimol/L: 18.0768

Surface and Volume Properties
Accessible surface: 576.669	Positive charged surface: 351.098	Negative charged surface: 225.571	Volume: 323.125
Hydrophobic surface: 432.233	Hydrophilic surface: 144.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.