MMsINC Database Search


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MMsINC code: MMs02033914

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H17N3O3S/c1-11(23)13-3-5-14(6-4-13)18(25)21-19-16(9-20)15-7-8-22(12(2)24)10-17(15)26-19/h3-6H,7-8,10H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4315 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -4.36737	SlogP: 3.24565	Reactive groups: 0

Topological Properties
Globularity: 0.0175377	Sterimol/B1: 2.71854	Sterimol/B2: 3.64674	Sterimol/B3: 4.81985
Sterimol/B4: 5.13581	Sterimol/L: 19.5142

Surface and Volume Properties
Accessible surface: 613.896	Positive charged surface: 342.896	Negative charged surface: 271.001	Volume: 334.25
Hydrophobic surface: 432.658	Hydrophilic surface: 181.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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.