MMsINC Database Search


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MMsINC code: MMs00885567

Type: Neutral
Formula: C₁₈H₁₅N₅O₃S

SMILES:

S(CC(=O)NCc1occc1)C=1NC(=O)c2c(n(nc2)-c2ccccc2)N=1

InChI:

InChI=1/C18H15N5O3S/c24-15(19-9-13-7-4-8-26-13)11-27-18-21-16-14(17(25)22-18)10-20-23(16)12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,19,24)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5112 kcal/mol

Physical Properties
Molecular Weight: 381.416 g/mol	logS: -5.3965	SlogP: 2.5122	Reactive groups: 0

Topological Properties
Globularity: 0.0317429	Sterimol/B1: 2.49517	Sterimol/B2: 3.17126	Sterimol/B3: 3.2658
Sterimol/B4: 9.57456	Sterimol/L: 16.7635

Surface and Volume Properties
Accessible surface: 628.449	Positive charged surface: 329.754	Negative charged surface: 298.696	Volume: 334.25
Hydrophobic surface: 430.139	Hydrophilic surface: 198.31

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.