MMsINC Database Search


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MMsINC code: MMs02160784

Type: Neutral
Formula: C₁₇H₁₈N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1)CC(=O)NNC(=O)Nc1ccccc1

InChI:

InChI=1/C17H18N4O3S/c22-15(18-13-7-3-1-4-8-13)11-25-12-16(23)20-21-17(24)19-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,22)(H,20,23)(H2,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.523 kcal/mol

Physical Properties
Molecular Weight: 358.422 g/mol	logS: -4.70099	SlogP: 2.2112	Reactive groups: 0

Topological Properties
Globularity: 0.0119129	Sterimol/B1: 2.76771	Sterimol/B2: 2.94563	Sterimol/B3: 3.70819
Sterimol/B4: 4.37104	Sterimol/L: 23.2052

Surface and Volume Properties
Accessible surface: 650.404	Positive charged surface: 375.44	Negative charged surface: 274.965	Volume: 327.75
Hydrophobic surface: 450.162	Hydrophilic surface: 200.242

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