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MMsINC code: MMs02027663

Type: Neutral
Formula: C₁₇H₁₃N₃O₂S₂

SMILES:

S1\C(=C\c2ncccc2)\C(=O)N(c2ccc(NC(=O)C)cc2)C1=S

InChI:

InChI=1/C17H13N3O2S2/c1-11(21)19-12-5-7-14(8-6-12)20-16(22)15(24-17(20)23)10-13-4-2-3-9-18-13/h2-10H,1H3,(H,19,21)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7382 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -5.16604	SlogP: 3.4458	Reactive groups: 0

Topological Properties
Globularity: 0.0222282	Sterimol/B1: 2.83953	Sterimol/B2: 3.57339	Sterimol/B3: 3.82433
Sterimol/B4: 5.09723	Sterimol/L: 19.4633

Surface and Volume Properties
Accessible surface: 583.509	Positive charged surface: 304.835	Negative charged surface: 278.674	Volume: 312.75
Hydrophobic surface: 393.117	Hydrophilic surface: 190.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.