MMsINC Database Search


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MMsINC code: MMs03955260

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N(CC(=O)Nc2ccc(cc2)C)C1=O

InChI:

InChI=1/C18H15N3O3S/c1-12-4-6-14(7-5-12)20-16(22)11-21-17(23)15(25-18(21)24)9-13-3-2-8-19-10-13/h2-10H,11H2,1H3,(H,20,22)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3726 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.19688	SlogP: 3.06502	Reactive groups: 0

Topological Properties
Globularity: 0.103083	Sterimol/B1: 2.98128	Sterimol/B2: 3.97571	Sterimol/B3: 5.02376
Sterimol/B4: 7.13528	Sterimol/L: 16.4557

Surface and Volume Properties
Accessible surface: 600.195	Positive charged surface: 349.045	Negative charged surface: 251.15	Volume: 316.5
Hydrophobic surface: 435.069	Hydrophilic surface: 165.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.