MMsINC Database Search


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MMsINC code: MMs01447228

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

S(Cc1oc(cn1)-c1ccccc1)c1nnc(n1Cc1ccccc1)C

InChI:

InChI=1/C20H18N4OS/c1-15-22-23-20(24(15)13-16-8-4-2-5-9-16)26-14-19-21-12-18(25-19)17-10-6-3-7-11-17/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2618 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -6.07015	SlogP: 5.11492	Reactive groups: 0

Topological Properties
Globularity: 0.0493938	Sterimol/B1: 2.52186	Sterimol/B2: 3.60148	Sterimol/B3: 3.77139
Sterimol/B4: 8.20052	Sterimol/L: 18.7673

Surface and Volume Properties
Accessible surface: 640.477	Positive charged surface: 368.072	Negative charged surface: 272.405	Volume: 348.625
Hydrophobic surface: 528.05	Hydrophilic surface: 112.427

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.