MMsINC Database Search


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MMsINC code: MMs00163580

Type: Neutral
Formula: C₁₈H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C18H27N3O4S/c1-13(2)14-4-6-16(7-5-14)21(26(3,24)25)12-17(22)20-10-8-15(9-11-20)18(19)23/h4-7,13,15H,8-12H2,1-3H3,(H2,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7285 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -3.4568	SlogP: 1.2999	Reactive groups: 0

Topological Properties
Globularity: 0.0997079	Sterimol/B1: 2.31875	Sterimol/B2: 3.01259	Sterimol/B3: 4.88539
Sterimol/B4: 9.83071	Sterimol/L: 15.4252

Surface and Volume Properties
Accessible surface: 628.903	Positive charged surface: 407.924	Negative charged surface: 220.979	Volume: 356.875
Hydrophobic surface: 416.142	Hydrophilic surface: 212.761

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