MMsINC Database Search


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MMsINC code: MMs02002114

Type: Neutral
Formula: C₂₀H₂₄N₄S

SMILES:

S=C(N(Cc1ccncc1)CCc1c2cc(ccc2[nH]c1C)C)NC

InChI:

InChI=1/C20H24N4S/c1-14-4-5-19-18(12-14)17(15(2)23-19)8-11-24(20(25)21-3)13-16-6-9-22-10-7-16/h4-7,9-10,12,23H,8,11,13H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.622 kcal/mol

Physical Properties
Molecular Weight: 352.506 g/mol	logS: -4.36826	SlogP: 3.99511	Reactive groups: 0

Topological Properties
Globularity: 0.0843918	Sterimol/B1: 2.83374	Sterimol/B2: 2.87513	Sterimol/B3: 4.4451
Sterimol/B4: 9.01133	Sterimol/L: 14.8674

Surface and Volume Properties
Accessible surface: 618.62	Positive charged surface: 419.418	Negative charged surface: 194.703	Volume: 357.5
Hydrophobic surface: 517.702	Hydrophilic surface: 100.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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.