MMsINC Database Search


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MMsINC code: MMs00632974

Type: Neutral
Formula: C₂₀H₂₃N₃S

SMILES:

S=C1NN=C(N1CCc1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H23N3S/c1-20(2,3)17-11-9-16(10-12-17)18-21-22-19(24)23(18)14-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.309 kcal/mol

Physical Properties
Molecular Weight: 337.491 g/mol	logS: -6.91142	SlogP: 4.07847	Reactive groups: 0

Topological Properties
Globularity: 0.0532305	Sterimol/B1: 2.42997	Sterimol/B2: 4.36431	Sterimol/B3: 4.7843
Sterimol/B4: 8.5722	Sterimol/L: 14.94

Surface and Volume Properties
Accessible surface: 587.67	Positive charged surface: 323.604	Negative charged surface: 264.066	Volume: 341.375
Hydrophobic surface: 403.946	Hydrophilic surface: 183.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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.