MMsINC Database Search


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MMsINC code: MMs02799206

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

s1cccc1C(=O)Nc1cnc(NC(=O)CC)cc1C

InChI:

InChI=1/C14H15N3O2S/c1-3-13(18)17-12-7-9(2)10(8-15-12)16-14(19)11-5-4-6-20-11/h4-8H,3H2,1-2H3,(H,16,19)(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3439 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -2.78635	SlogP: 3.05232	Reactive groups: 0

Topological Properties
Globularity: 0.0139211	Sterimol/B1: 2.46993	Sterimol/B2: 2.64612	Sterimol/B3: 2.71869
Sterimol/B4: 6.92148	Sterimol/L: 17.9306

Surface and Volume Properties
Accessible surface: 530.246	Positive charged surface: 314.71	Negative charged surface: 215.536	Volume: 268.125
Hydrophobic surface: 412.429	Hydrophilic surface: 117.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.