MMsINC Database Search


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MMsINC code: MMs02797268

Type: Neutral
Formula: C₂₀H₁₈N₄S

SMILES:

S(Cc1cccnc1)c1ncccc1-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C20H18N4S/c1-13-9-17-18(10-14(13)2)24-19(23-17)16-6-4-8-22-20(16)25-12-15-5-3-7-21-11-15/h3-11H,12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3382 kcal/mol

Physical Properties
Molecular Weight: 346.458 g/mol	logS: -6.02236	SlogP: 5.19544	Reactive groups: 0

Topological Properties
Globularity: 0.0351015	Sterimol/B1: 3.46282	Sterimol/B2: 3.774	Sterimol/B3: 5.59342
Sterimol/B4: 8.06605	Sterimol/L: 15.2726

Surface and Volume Properties
Accessible surface: 615.924	Positive charged surface: 413.914	Negative charged surface: 202.01	Volume: 335
Hydrophobic surface: 544.251	Hydrophilic surface: 71.673

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.