MMsINC Database Search


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MMsINC code: MMs01258500

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(CC(=O)c1ccc(NC(=O)C)cc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H15N3O2S/c1-11(21)18-13-8-6-12(7-9-13)16(22)10-23-17-19-14-4-2-3-5-15(14)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9871 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.73642	SlogP: 3.4963	Reactive groups: 0

Topological Properties
Globularity: 0.00558835	Sterimol/B1: 2.53258	Sterimol/B2: 2.57241	Sterimol/B3: 2.73467
Sterimol/B4: 7.33647	Sterimol/L: 19.0513

Surface and Volume Properties
Accessible surface: 583.185	Positive charged surface: 323.582	Negative charged surface: 259.603	Volume: 299.5
Hydrophobic surface: 410.751	Hydrophilic surface: 172.434

Pharmacophoric Properties
Hydrogen bond donors: 3	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.