MMsINC Database Search


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MMsINC code: MMs01416106

Type: Neutral
Formula: C₁₅H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1cc(ccc1NC(C)(C)C)C(O)=O

InChI:

InChI=1/C15H24N2O4S/c1-14(2,3)16-11-8-7-10(13(18)19)9-12(11)22(20,21)17-15(4,5)6/h7-9,16-17H,1-6H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.26 kcal/mol

Physical Properties
Molecular Weight: 328.433 g/mol	logS: -2.95198	SlogP: 2.672	Reactive groups: 0

Topological Properties
Globularity: 0.210217	Sterimol/B1: 2.05678	Sterimol/B2: 4.21728	Sterimol/B3: 6.16534
Sterimol/B4: 8.33125	Sterimol/L: 12.3056

Surface and Volume Properties
Accessible surface: 521.064	Positive charged surface: 304.931	Negative charged surface: 216.133	Volume: 305.375
Hydrophobic surface: 264.69	Hydrophilic surface: 256.374

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01416107
ENAMINE-ZINC03394782