MMsINC Database Search


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MMsINC code: MMs00234073

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S₂

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)Nc2cccnc2)C1=S

InChI:

InChI=1/C18H15N3O2S2/c22-16(20-14-7-4-9-19-12-14)8-10-21-17(23)15(25-18(21)24)11-13-5-2-1-3-6-13/h1-7,9,11-12H,8,10H2,(H,20,22)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8409 kcal/mol

Physical Properties
Molecular Weight: 369.469 g/mol	logS: -4.85816	SlogP: 3.3116	Reactive groups: 0

Topological Properties
Globularity: 0.0308047	Sterimol/B1: 3.52554	Sterimol/B2: 3.56337	Sterimol/B3: 4.21952
Sterimol/B4: 5.57848	Sterimol/L: 20.8086

Surface and Volume Properties
Accessible surface: 616.516	Positive charged surface: 337.501	Negative charged surface: 279.015	Volume: 330
Hydrophobic surface: 428.372	Hydrophilic surface: 188.144

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.