MMsINC Database Search


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MMsINC code: MMs00314162

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

s1c2N(CC(=O)N3CCOCC3)C(=O)CN=C(c2cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O3S/c1-14-2-4-15(5-3-14)19-16-6-11-27-20(16)23(17(24)12-21-19)13-18(25)22-7-9-26-10-8-22/h2-6,11H,7-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.73 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -4.59439	SlogP: 2.09932	Reactive groups: 0

Topological Properties
Globularity: 0.139233	Sterimol/B1: 2.85062	Sterimol/B2: 3.79759	Sterimol/B3: 5.99772
Sterimol/B4: 7.87292	Sterimol/L: 16.4769

Surface and Volume Properties
Accessible surface: 626.387	Positive charged surface: 412.628	Negative charged surface: 213.759	Volume: 354.5
Hydrophobic surface: 549.225	Hydrophilic surface: 77.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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.