MMsINC Database Search


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MMsINC code: MMs03407001

Type: Neutral
Formula: C₁₈H₂₁N₅S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1N)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H21N5S/c1-18(2,3)10-4-6-11(7-5-10)24-15-12(19)8-9-13-14(15)16(20)23-17(21)22-13/h4-9H,19H2,1-3H3,(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1882 kcal/mol

Physical Properties
Molecular Weight: 339.467 g/mol	logS: -7.0749	SlogP: 3.8251	Reactive groups: 0

Topological Properties
Globularity: 0.159566	Sterimol/B1: 3.66641	Sterimol/B2: 4.93527	Sterimol/B3: 4.98786
Sterimol/B4: 6.05006	Sterimol/L: 14.599

Surface and Volume Properties
Accessible surface: 574.451	Positive charged surface: 377.04	Negative charged surface: 194.822	Volume: 326.625
Hydrophobic surface: 290.316	Hydrophilic surface: 284.135

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.