MMsINC Database Search


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MMsINC code: MMs00743155

Type: Neutral
Formula: C₂₇H₂₃NOS

SMILES:

S(C(C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H23NOS/c29-27(26(23-17-9-3-10-18-23)30-24-19-11-4-12-20-24)28-25(21-13-5-1-6-14-21)22-15-7-2-8-16-22/h1-20,25-26H,(H,28,29)/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.11 kcal/mol

Physical Properties
Molecular Weight: 409.553 g/mol	logS: -7.88255	SlogP: 6.6168	Reactive groups: 0

Topological Properties
Globularity: 0.134416	Sterimol/B1: 3.05187	Sterimol/B2: 3.29153	Sterimol/B3: 5.83704
Sterimol/B4: 9.31241	Sterimol/L: 15.9568

Surface and Volume Properties
Accessible surface: 707.242	Positive charged surface: 363.922	Negative charged surface: 343.32	Volume: 412
Hydrophobic surface: 663.28	Hydrophilic surface: 43.962

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.