MMsINC Database Search


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MMsINC code: MMs02610311

Type: Neutral
Formula: C₁₇H₁₆N₄S

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NC2CC2)c1)C

InChI:

InChI=1/C17H16N4S/c1-11-19-15(8-17(20-11)21-14-4-5-14)12-7-13(10-18-9-12)16-3-2-6-22-16/h2-3,6-10,14H,4-5H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1602 kcal/mol

Physical Properties
Molecular Weight: 308.409 g/mol	logS: -4.1261	SlogP: 4.14982	Reactive groups: 0

Topological Properties
Globularity: 0.0139797	Sterimol/B1: 1.98722	Sterimol/B2: 2.71	Sterimol/B3: 2.93879
Sterimol/B4: 8.62457	Sterimol/L: 17.0988

Surface and Volume Properties
Accessible surface: 570.996	Positive charged surface: 335.087	Negative charged surface: 230.317	Volume: 296.375
Hydrophobic surface: 447.251	Hydrophilic surface: 123.745

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.