MMsINC Database Search


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MMsINC code: MMs02593390

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1Nc1ccc(cc1)CCCC

InChI:

InChI=1/C21H22N2O2S/c1-3-4-5-15-6-10-17(11-7-15)22-21-23-20(24)19(26-21)14-16-8-12-18(25-2)13-9-16/h6-14H,3-5H2,1-2H3,(H,22,23,24)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.92 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -7.07925	SlogP: 5.12017	Reactive groups: 0

Topological Properties
Globularity: 0.0167335	Sterimol/B1: 2.30674	Sterimol/B2: 4.05946	Sterimol/B3: 4.59001
Sterimol/B4: 5.13689	Sterimol/L: 22.4037

Surface and Volume Properties
Accessible surface: 673.218	Positive charged surface: 426.642	Negative charged surface: 246.576	Volume: 357.375
Hydrophobic surface: 526.077	Hydrophilic surface: 147.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.