MMsINC Database Search


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MMsINC code: MMs03730404

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)N\N=C(\C)/c1ncccc1

InChI:

InChI=1/C18H18N4O2S2/c1-3-24-13-7-8-15-16(10-13)26-18(20-15)25-11-17(23)22-21-12(2)14-6-4-5-9-19-14/h4-10H,3,11H2,1-2H3,(H,22,23)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.363 kcal/mol

Physical Properties
Molecular Weight: 386.5 g/mol	logS: -5.45137	SlogP: 3.7225	Reactive groups: 0

Topological Properties
Globularity: 0.0159444	Sterimol/B1: 3.30209	Sterimol/B2: 3.40509	Sterimol/B3: 4.6454
Sterimol/B4: 6.89939	Sterimol/L: 20.3988

Surface and Volume Properties
Accessible surface: 687.821	Positive charged surface: 406.733	Negative charged surface: 281.088	Volume: 352.5
Hydrophobic surface: 530.872	Hydrophilic surface: 156.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.