MMsINC Database Search


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MMsINC code: MMs01272504

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S1C(CC(=O)Nc2cc(ccc2)C(=O)C)C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C18H21N3O3S/c1-12(22)13-6-5-7-14(10-13)19-16(23)11-15-17(24)20-18(25-15)21-8-3-2-4-9-21/h5-7,10,15H,2-4,8-9,11H2,1H3,(H,19,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9366 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -4.28065	SlogP: 2.7017	Reactive groups: 0

Topological Properties
Globularity: 0.0431061	Sterimol/B1: 2.4807	Sterimol/B2: 2.98854	Sterimol/B3: 3.80027
Sterimol/B4: 8.85198	Sterimol/L: 16.9785

Surface and Volume Properties
Accessible surface: 622.667	Positive charged surface: 403.844	Negative charged surface: 218.823	Volume: 333.25
Hydrophobic surface: 441.894	Hydrophilic surface: 180.773

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