MMsINC Database Search


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MMsINC code: MMs02783295

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(=O)N)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C18H21N3O4S/c1-12-8-13(2)10-16(9-12)21(26(3,24)25)11-17(22)20-15-6-4-14(5-7-15)18(19)23/h4-10H,11H2,1-3H3,(H2,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2683 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.49483	SlogP: 1.80704	Reactive groups: 0

Topological Properties
Globularity: 0.12453	Sterimol/B1: 2.35136	Sterimol/B2: 4.66005	Sterimol/B3: 6.59771
Sterimol/B4: 7.01601	Sterimol/L: 16.6125

Surface and Volume Properties
Accessible surface: 630.972	Positive charged surface: 373.056	Negative charged surface: 257.916	Volume: 341.75
Hydrophobic surface: 438.691	Hydrophilic surface: 192.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.