MMsINC Database Search


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MMsINC code: MMs00855672

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(CC1Nc2c(NC1=O)cc(cc2)C(O)=O)Cc1ccc(cc1)C

InChI:

InChI=1/C18H18N2O3S/c1-11-2-4-12(5-3-11)9-24-10-16-17(21)20-15-8-13(18(22)23)6-7-14(15)19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6213 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.73537	SlogP: 3.62562	Reactive groups: 0

Topological Properties
Globularity: 0.045529	Sterimol/B1: 3.29242	Sterimol/B2: 3.63822	Sterimol/B3: 3.89255
Sterimol/B4: 7.27822	Sterimol/L: 17.6894

Surface and Volume Properties
Accessible surface: 605.095	Positive charged surface: 359.412	Negative charged surface: 245.683	Volume: 316.375
Hydrophobic surface: 393.735	Hydrophilic surface: 211.36

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00855673
CHEMDIV-ZINC00617342