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MMsINC code: MMs03343501

Type: Ionized
Formula: C₁₄H₁₆N₃O₂S₂-

SMILES:

S(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C(=S)N(C)C

InChI:

InChI=1/C14H17N3O2S2/c1-17(2)14(20)21-16-12(13(18)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15-16H,7H2,1-2H3,(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9025 kcal/mol

Physical Properties
Molecular Weight: 322.433 g/mol	logS: -4.24971	SlogP: 0.91317	Reactive groups: 0

Topological Properties
Globularity: 0.151723	Sterimol/B1: 3.79342	Sterimol/B2: 4.029	Sterimol/B3: 4.22044
Sterimol/B4: 8.31596	Sterimol/L: 12.9292

Surface and Volume Properties
Accessible surface: 549.154	Positive charged surface: 331.888	Negative charged surface: 214.686	Volume: 292.625
Hydrophobic surface: 362.756	Hydrophilic surface: 186.398

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

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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Parent related molecule:

MMs03343500
PUBCHEM-ZINC05674753