MMsINC Database Search


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MMsINC code: MMs00208105

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1ccncc1)C)c1ccc(OC)cc1)C

InChI:

InChI=1/C17H21N3O4S/c1-13(17(21)19-12-14-8-10-18-11-9-14)20(25(3,22)23)15-4-6-16(24-2)7-5-15/h4-11,13H,12H2,1-3H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3192 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.35836	SlogP: 1.8275	Reactive groups: 0

Topological Properties
Globularity: 0.121088	Sterimol/B1: 2.254	Sterimol/B2: 4.5684	Sterimol/B3: 6.48207
Sterimol/B4: 6.56945	Sterimol/L: 16.8469

Surface and Volume Properties
Accessible surface: 607.378	Positive charged surface: 405.598	Negative charged surface: 201.78	Volume: 332
Hydrophobic surface: 477.806	Hydrophilic surface: 129.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.