MMsINC Database Search


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MMsINC code: MMs02345484

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

S(CC1N(C)C(=O)c2n(c3c(c2)cccc3)C1=O)C(=O)C

InChI:

InChI=1/C15H14N2O3S/c1-9(18)21-8-13-15(20)17-11-6-4-3-5-10(11)7-12(17)14(19)16(13)2/h3-7,13H,8H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3043 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -3.68455	SlogP: 2.0154	Reactive groups: 0

Topological Properties
Globularity: 0.16668	Sterimol/B1: 2.18891	Sterimol/B2: 2.46856	Sterimol/B3: 5.33054
Sterimol/B4: 8.31285	Sterimol/L: 13.4647

Surface and Volume Properties
Accessible surface: 505.919	Positive charged surface: 289.09	Negative charged surface: 210.967	Volume: 271
Hydrophobic surface: 388.285	Hydrophilic surface: 117.634

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.