MMsINC Database Search


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MMsINC code: MMs01708894

Type: Neutral
Formula: C₂₀H₁₈N₆O₂S

SMILES:

S(CC(=O)Nc1onc(c1)-c1ccc(cc1)C)c1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C20H18N6O2S/c1-13-3-5-14(6-4-13)16-11-18(28-25-16)22-17(27)12-29-20-24-23-19(26(20)2)15-7-9-21-10-8-15/h3-11H,12H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6339 kcal/mol

Physical Properties
Molecular Weight: 406.47 g/mol	logS: -6.75119	SlogP: 3.93052	Reactive groups: 0

Topological Properties
Globularity: 0.00290801	Sterimol/B1: 2.42288	Sterimol/B2: 2.50622	Sterimol/B3: 3.79006
Sterimol/B4: 4.34918	Sterimol/L: 24.4776

Surface and Volume Properties
Accessible surface: 691.82	Positive charged surface: 425.442	Negative charged surface: 266.378	Volume: 370.75
Hydrophobic surface: 508.208	Hydrophilic surface: 183.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.