MMsINC Database Search


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MMsINC code: MMs02824366

Type: Neutral
Formula: C₂₁H₂₇N₃S₂

SMILES:

S(C/C(=N\c1ccc(cc1)C)/Nc1ccc(cc1)C)C(=S)N(CC)CC

InChI:

InChI=1/C21H27N3S2/c1-5-24(6-2)21(25)26-15-20(22-18-11-7-16(3)8-12-18)23-19-13-9-17(4)10-14-19/h7-14H,5-6,15H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.177 kcal/mol

Physical Properties
Molecular Weight: 385.6 g/mol	logS: -7.69418	SlogP: 5.80544	Reactive groups: 0

Topological Properties
Globularity: 0.0961019	Sterimol/B1: 2.42155	Sterimol/B2: 3.8122	Sterimol/B3: 5.61715
Sterimol/B4: 9.51775	Sterimol/L: 17.3353

Surface and Volume Properties
Accessible surface: 691.644	Positive charged surface: 428.287	Negative charged surface: 263.357	Volume: 390.625
Hydrophobic surface: 579.032	Hydrophilic surface: 112.612

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.