MMsINC Database Search


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MMsINC code: MMs00467101

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S1C2N(C(C(=O)NCC=C)C1(C)C)C(=O)c1c2ccc(OC)c1OC

InChI:

InChI=1/C18H22N2O4S/c1-6-9-19-15(21)14-18(2,3)25-17-10-7-8-11(23-4)13(24-5)12(10)16(22)20(14)17/h6-8,14,17H,1,9H2,2-5H3,(H,19,21)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.074 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.99285	SlogP: 2.4499	Reactive groups: 0

Topological Properties
Globularity: 0.0994124	Sterimol/B1: 2.46416	Sterimol/B2: 4.08165	Sterimol/B3: 4.13301
Sterimol/B4: 7.17706	Sterimol/L: 18.8037

Surface and Volume Properties
Accessible surface: 610.113	Positive charged surface: 414.057	Negative charged surface: 196.055	Volume: 338.125
Hydrophobic surface: 420.38	Hydrophilic surface: 189.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.