MMsINC Database Search


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MMsINC code: MMs03853273

Type: Neutral
Formula: C₁₄H₂₀N₃S₂+

SMILES:

S(Cc1[nH]c2[n+](c1)c(ccc2)C)C(=S)N(CC)CC

InChI:

InChI=1/C14H19N3S2/c1-4-16(5-2)14(18)19-10-12-9-17-11(3)7-6-8-13(17)15-12/h6-9H,4-5,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.163 kcal/mol

Physical Properties
Molecular Weight: 294.467 g/mol	logS: -5.26351	SlogP: 3.18812	Reactive groups: 0

Topological Properties
Globularity: 0.0740195	Sterimol/B1: 2.10185	Sterimol/B2: 2.48002	Sterimol/B3: 5.81262
Sterimol/B4: 6.39784	Sterimol/L: 15.9851

Surface and Volume Properties
Accessible surface: 549.857	Positive charged surface: 361.521	Negative charged surface: 188.337	Volume: 293
Hydrophobic surface: 381.892	Hydrophilic surface: 167.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.