MMsINC Database Search


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MMsINC code: MMs02349326

Type: Neutral
Formula: C₂₁H₁₉NO₂S

SMILES:

S1(=O)(=O)c2c(NC(C1c1ccccc1)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H19NO2S/c1-15-11-13-16(14-12-15)20-21(17-7-3-2-4-8-17)25(23,24)19-10-6-5-9-18(19)22-20/h2-14,20-22H,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.506 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -5.48059	SlogP: 4.86782	Reactive groups: 0

Topological Properties
Globularity: 0.119461	Sterimol/B1: 4.0563	Sterimol/B2: 4.29543	Sterimol/B3: 4.35872
Sterimol/B4: 6.90697	Sterimol/L: 15.2108

Surface and Volume Properties
Accessible surface: 549.1	Positive charged surface: 308.631	Negative charged surface: 240.469	Volume: 326.25
Hydrophobic surface: 484.943	Hydrophilic surface: 64.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.