MMsINC Database Search


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MMsINC code: MMs00035513

Type: Neutral
Formula: C₁₆H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1C2C(NC(=O)N(Cc3ccccc3)C2=O)CC1)CCC

InChI:

InChI=1/C16H21N3O4S/c1-2-10-24(22,23)19-9-8-13-14(19)15(20)18(16(21)17-13)11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,17,21)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3771 kcal/mol

Physical Properties
Molecular Weight: 351.427 g/mol	logS: -2.56602	SlogP: 1.1875	Reactive groups: 0

Topological Properties
Globularity: 0.0938651	Sterimol/B1: 2.49506	Sterimol/B2: 3.35564	Sterimol/B3: 5.01679
Sterimol/B4: 7.48345	Sterimol/L: 15.6614

Surface and Volume Properties
Accessible surface: 563.872	Positive charged surface: 363.671	Negative charged surface: 200.202	Volume: 313.25
Hydrophobic surface: 415.604	Hydrophilic surface: 148.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.