MMsINC Database Search


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MMsINC code: MMs02351554

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(Cc1ccccc1)C(C(NC(=O)c1ccccc1)C(O)=O)C

InChI:

InChI=1/C18H19NO3S/c1-13(23-12-14-8-4-2-5-9-14)16(18(21)22)19-17(20)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,19,20)(H,21,22)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0127 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.61384	SlogP: 3.4579	Reactive groups: 0

Topological Properties
Globularity: 0.0520841	Sterimol/B1: 2.17518	Sterimol/B2: 3.07547	Sterimol/B3: 3.93082
Sterimol/B4: 6.55366	Sterimol/L: 19.138

Surface and Volume Properties
Accessible surface: 605.227	Positive charged surface: 332.547	Negative charged surface: 272.68	Volume: 316.875
Hydrophobic surface: 456.053	Hydrophilic surface: 149.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02351555
NCID-ZINC01728101