MMsINC Database Search


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MMsINC code: MMs00702858

Type: Neutral
Formula: C₂₁H₁₉N₃O₄S

SMILES:

S=C1Nc2c(ccc(c2)C(OC)=O)C(=O)N1CCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C21H19N3O4S/c1-27-14-4-6-17-16(10-14)13(11-22-17)7-8-24-19(25)15-5-3-12(20(26)28-2)9-18(15)23-21(24)29/h3-6,9-11,22H,7-8H2,1-2H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2486 kcal/mol

Physical Properties
Molecular Weight: 409.466 g/mol	logS: -5.61825	SlogP: 3.35837	Reactive groups: 0

Topological Properties
Globularity: 0.0118321	Sterimol/B1: 2.55345	Sterimol/B2: 2.85006	Sterimol/B3: 2.90545
Sterimol/B4: 9.86472	Sterimol/L: 19.6429

Surface and Volume Properties
Accessible surface: 667.232	Positive charged surface: 426.196	Negative charged surface: 235.936	Volume: 369.125
Hydrophobic surface: 463.566	Hydrophilic surface: 203.666

Pharmacophoric Properties
Hydrogen bond donors: 2	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.