MMsINC Database Search


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MMsINC code: MMs03039331

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S

SMILES:

S(=O)(=O)(CC)c1ccc(cc1C(O)CN1CCNCC1)C

InChI:

InChI=1/C15H24N2O3S/c1-3-21(19,20)15-5-4-12(2)10-13(15)14(18)11-17-8-6-16-7-9-17/h4-5,10,14,16,18H,3,6-9,11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.084 kcal/mol

Physical Properties
Molecular Weight: 312.434 g/mol	logS: -1.91139	SlogP: 0.82272	Reactive groups: 0

Topological Properties
Globularity: 0.0980694	Sterimol/B1: 2.21168	Sterimol/B2: 3.24284	Sterimol/B3: 4.07012
Sterimol/B4: 8.5802	Sterimol/L: 14.4037

Surface and Volume Properties
Accessible surface: 532.569	Positive charged surface: 365.947	Negative charged surface: 166.621	Volume: 297
Hydrophobic surface: 405.977	Hydrophilic surface: 126.592

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03039332
PUBCHEM-ZINC03677276