MMsINC Database Search


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MMsINC code: MMs03038502

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]c(-c3cc(ccc3C)C)c2C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2526 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.59189	SlogP: 4.29474	Reactive groups: 1

Topological Properties
Globularity: 0.0561447	Sterimol/B1: 2.55064	Sterimol/B2: 3.40455	Sterimol/B3: 4.55308
Sterimol/B4: 6.72853	Sterimol/L: 18.3991

Surface and Volume Properties
Accessible surface: 633.248	Positive charged surface: 379.122	Negative charged surface: 250.623	Volume: 368.5
Hydrophobic surface: 474.386	Hydrophilic surface: 158.862

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.