MMsINC Database Search


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MMsINC code: MMs00916383

Type: Neutral
Formula: C₃₀H₂₂OS

SMILES:

s1c(c(cc1C(=O)C(c1ccccc1)c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C30H22OS/c31-29(28(23-15-7-2-8-16-23)24-17-9-3-10-18-24)27-21-26(22-13-5-1-6-14-22)30(32-27)25-19-11-4-12-20-25/h1-21,28H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.015 kcal/mol

Physical Properties
Molecular Weight: 430.571 g/mol	logS: -9.78985	SlogP: 8.0969	Reactive groups: 0

Topological Properties
Globularity: 0.146195	Sterimol/B1: 3.23197	Sterimol/B2: 3.66434	Sterimol/B3: 6.58433
Sterimol/B4: 8.58148	Sterimol/L: 16.4464

Surface and Volume Properties
Accessible surface: 724.628	Positive charged surface: 378.953	Negative charged surface: 345.675	Volume: 431.375
Hydrophobic surface: 705.358	Hydrophilic surface: 19.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.