MMsINC Database Search


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MMsINC code: MMs00039458

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

s1cccc1C(=O)NC1C2N(CC1)C(=O)c1c(NC2=O)cccc1

InChI:

InChI=1/C17H15N3O3S/c21-15(13-6-3-9-24-13)19-12-7-8-20-14(12)16(22)18-11-5-2-1-4-10(11)17(20)23/h1-6,9,12,14H,7-8H2,(H,18,22)(H,19,21)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5619 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -3.8737	SlogP: 1.7133	Reactive groups: 0

Topological Properties
Globularity: 0.0923621	Sterimol/B1: 2.35479	Sterimol/B2: 3.32536	Sterimol/B3: 5.44256
Sterimol/B4: 6.35943	Sterimol/L: 16.1737

Surface and Volume Properties
Accessible surface: 559.765	Positive charged surface: 293.925	Negative charged surface: 265.84	Volume: 300.625
Hydrophobic surface: 431.854	Hydrophilic surface: 127.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.