MMsINC Database Search


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MMsINC code: MMs02572431

Type: Neutral
Formula: C₁₃H₁₇NO₂S

SMILES:

S(C(C(=O)C)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C13H17NO2S/c1-9-4-6-12(7-5-9)14-13(16)8-17-11(3)10(2)15/h4-7,11H,8H2,1-3H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1858 kcal/mol

Physical Properties
Molecular Weight: 251.35 g/mol	logS: -3.71869	SlogP: 2.64422	Reactive groups: 0

Topological Properties
Globularity: 0.0347876	Sterimol/B1: 3.00371	Sterimol/B2: 3.10398	Sterimol/B3: 3.60192
Sterimol/B4: 4.73207	Sterimol/L: 17.1401

Surface and Volume Properties
Accessible surface: 510.035	Positive charged surface: 303.77	Negative charged surface: 206.265	Volume: 248.375
Hydrophobic surface: 384.019	Hydrophilic surface: 126.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.