MMsINC Database Search


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MMsINC code: MMs02140395

Type: Neutral
Formula: C₁₅H₂₄N₃S+

SMILES:

S(Cc1ccc(cc1)C)C=1NC[NH+](CN=1)C(C)(C)C

InChI:

InChI=1/C15H23N3S/c1-12-5-7-13(8-6-12)9-19-14-16-10-18(11-17-14)15(2,3)4/h5-8H,9-11H2,1-4H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-38.5397 kcal/mol

Physical Properties
Molecular Weight: 278.444 g/mol	logS: -3.56251	SlogP: 2.05222	Reactive groups: 0

Topological Properties
Globularity: 0.0524191	Sterimol/B1: 3.20128	Sterimol/B2: 3.6161	Sterimol/B3: 3.70463
Sterimol/B4: 3.74504	Sterimol/L: 17.6156

Surface and Volume Properties
Accessible surface: 556.823	Positive charged surface: 380.79	Negative charged surface: 176.033	Volume: 292.125
Hydrophobic surface: 415.655	Hydrophilic surface: 141.168

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

MMs02140396
MAYBRIDGE-ZINC00145005