MMsINC Database Search


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MMsINC code: MMs01781979

Type: Neutral
Formula: C₂₁H₁₇N₃O₃S

SMILES:

S=C1N2C(Cc3c([nH]c4c3cccc4)C2)C(=O)N1c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H17N3O3S/c1-27-20(26)12-6-8-13(9-7-12)24-19(25)18-10-15-14-4-2-3-5-16(14)22-17(15)11-23(18)21(24)28/h2-9,18,22H,10-11H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.127 kcal/mol

Physical Properties
Molecular Weight: 391.451 g/mol	logS: -6.00058	SlogP: 3.27927	Reactive groups: 0

Topological Properties
Globularity: 0.0457955	Sterimol/B1: 3.73583	Sterimol/B2: 3.95791	Sterimol/B3: 4.11678
Sterimol/B4: 5.5268	Sterimol/L: 20.6965

Surface and Volume Properties
Accessible surface: 638.643	Positive charged surface: 378.94	Negative charged surface: 253.443	Volume: 353.375
Hydrophobic surface: 470.655	Hydrophilic surface: 167.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.