MMsINC Database Search


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MMsINC code: MMs03038505

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]c(-c3ccc(cc3)CC)c2C=O)cc1

InChI:

InChI=1/C21H24N2O3S/c1-4-15-7-9-16(10-8-15)21-19(14-24)18-13-17(11-12-20(18)22-21)27(25,26)23(5-2)6-3/h7-14,22H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3147 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.63319	SlogP: 4.24027	Reactive groups: 1

Topological Properties
Globularity: 0.0436651	Sterimol/B1: 2.21051	Sterimol/B2: 4.5987	Sterimol/B3: 5.0148
Sterimol/B4: 5.5454	Sterimol/L: 19.8265

Surface and Volume Properties
Accessible surface: 640.767	Positive charged surface: 387.274	Negative charged surface: 249.41	Volume: 370.5
Hydrophobic surface: 457.26	Hydrophilic surface: 183.507

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.