MMsINC Database Search


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MMsINC code: MMs01028828

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S1(=O)(=O)N=C(C=C(N1C)C(=O)NC1CCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H23N3O4S/c1-21-17(18(22)19-14-6-4-3-5-7-14)12-16(20-26(21,23)24)13-8-10-15(25-2)11-9-13/h8-12,14H,3-7H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3615 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -4.19482	SlogP: 2.0073	Reactive groups: 0

Topological Properties
Globularity: 0.0552266	Sterimol/B1: 2.70543	Sterimol/B2: 2.77876	Sterimol/B3: 4.70535
Sterimol/B4: 10.0125	Sterimol/L: 15.8048

Surface and Volume Properties
Accessible surface: 622.891	Positive charged surface: 420.157	Negative charged surface: 202.734	Volume: 338.875
Hydrophobic surface: 496.259	Hydrophilic surface: 126.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.