MMsINC Database Search


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MMsINC code: MMs02151288

Type: Neutral
Formula: C₂₀H₁₉N₇OS

SMILES:

S(CC(=O)Nc1n(nc(c1)C)-c1ccccc1)c1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C20H19N7OS/c1-14-12-17(27(25-14)16-6-4-3-5-7-16)22-18(28)13-29-20-24-23-19(26(20)2)15-8-10-21-11-9-15/h3-12H,13H2,1-2H3,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.375 kcal/mol

Physical Properties
Molecular Weight: 405.486 g/mol	logS: -5.70304	SlogP: 3.46122	Reactive groups: 0

Topological Properties
Globularity: 0.010353	Sterimol/B1: 2.21744	Sterimol/B2: 2.5597	Sterimol/B3: 3.03562
Sterimol/B4: 10.1655	Sterimol/L: 19.7267

Surface and Volume Properties
Accessible surface: 693.05	Positive charged surface: 420.581	Negative charged surface: 272.469	Volume: 374
Hydrophobic surface: 562.306	Hydrophilic surface: 130.744

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.