MMsINC Database Search


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MMsINC code: MMs00878536

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C20H17N3O2S/c1-11-6-7-15(13(3)9-11)21-18(24)16-10-14-19(26-16)22-17-12(2)5-4-8-23(17)20(14)25/h4-10H,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6957 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.75195	SlogP: 4.57664	Reactive groups: 0

Topological Properties
Globularity: 0.0110428	Sterimol/B1: 2.74359	Sterimol/B2: 2.88144	Sterimol/B3: 4.11925
Sterimol/B4: 5.12399	Sterimol/L: 19.4197

Surface and Volume Properties
Accessible surface: 622.425	Positive charged surface: 326.989	Negative charged surface: 295.436	Volume: 333.375
Hydrophobic surface: 535	Hydrophilic surface: 87.425

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