MMsINC Database Search


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MMsINC code: MMs02017981

Type: Neutral
Formula: C₂₁H₂₄N₂OS

SMILES:

S(Cc1cc(ccc1C)C)C1=NCCN1C(=O)Cc1cc(ccc1)C

InChI:

InChI=1/C21H24N2OS/c1-15-5-4-6-18(11-15)13-20(24)23-10-9-22-21(23)25-14-19-12-16(2)7-8-17(19)3/h4-8,11-12H,9-10,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2566 kcal/mol

Physical Properties
Molecular Weight: 352.502 g/mol	logS: -6.35491	SlogP: 4.55233	Reactive groups: 0

Topological Properties
Globularity: 0.175448	Sterimol/B1: 2.57177	Sterimol/B2: 3.25609	Sterimol/B3: 6.1558
Sterimol/B4: 9.08019	Sterimol/L: 15.8222

Surface and Volume Properties
Accessible surface: 654.138	Positive charged surface: 427.576	Negative charged surface: 226.562	Volume: 357.75
Hydrophobic surface: 597.968	Hydrophilic surface: 56.17

Pharmacophoric Properties
Hydrogen bond donors: 0	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.