MMsINC Database Search


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MMsINC code: MMs01887133

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S1CC(=O)N(C12c1c(NC2=O)cccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H15N3O3S/c1-11(22)19-12-6-8-13(9-7-12)21-16(23)10-25-18(21)14-4-2-3-5-15(14)20-17(18)24/h2-9H,10H2,1H3,(H,19,22)(H,20,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.389 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -5.00594	SlogP: 2.8414	Reactive groups: 0

Topological Properties
Globularity: 0.130823	Sterimol/B1: 3.68383	Sterimol/B2: 4.64116	Sterimol/B3: 4.65048
Sterimol/B4: 6.44345	Sterimol/L: 14.2792

Surface and Volume Properties
Accessible surface: 546.153	Positive charged surface: 304.663	Negative charged surface: 241.49	Volume: 314.875
Hydrophobic surface: 363.869	Hydrophilic surface: 182.284

Pharmacophoric Properties
Hydrogen bond donors: 2	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.