MMsINC Database Search


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MMsINC code: MMs02094172

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(CCNC(=O)Cc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO3S/c1-14-3-7-16(8-4-14)13-18(20)19-11-12-23(21,22)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0681 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.47535	SlogP: 2.43601	Reactive groups: 0

Topological Properties
Globularity: 0.0336793	Sterimol/B1: 3.50781	Sterimol/B2: 3.61758	Sterimol/B3: 3.62216
Sterimol/B4: 4.0569	Sterimol/L: 21.1342

Surface and Volume Properties
Accessible surface: 622.483	Positive charged surface: 362.022	Negative charged surface: 260.461	Volume: 322.5
Hydrophobic surface: 522.236	Hydrophilic surface: 100.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.