MMsINC Database Search


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MMsINC code: MMs01784734

Type: Neutral
Formula: C₂₂H₁₉NO₄S

SMILES:

S1c2c(NC(=CC1c1ccc(OC)cc1)C=1C(OC(=CC=1O)C)=O)cccc2

InChI:

InChI=1/C22H19NO4S/c1-13-11-18(24)21(22(25)27-13)17-12-20(14-7-9-15(26-2)10-8-14)28-19-6-4-3-5-16(19)23-17/h3-12,20,23-24H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.375 kcal/mol

Physical Properties
Molecular Weight: 393.463 g/mol	logS: -6.38667	SlogP: 5.2062	Reactive groups: 0

Topological Properties
Globularity: 0.0776894	Sterimol/B1: 2.20771	Sterimol/B2: 3.4719	Sterimol/B3: 3.64553
Sterimol/B4: 12.5771	Sterimol/L: 15.3336

Surface and Volume Properties
Accessible surface: 627.105	Positive charged surface: 392.43	Negative charged surface: 234.674	Volume: 362.375
Hydrophobic surface: 493.972	Hydrophilic surface: 133.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.