MMsINC Database Search


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MMsINC code: MMs02364679

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

S(C)C1=CC=C2C(=CC1=O)C(N(C)C)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C22H27NO4S/c1-23(2)16-9-7-13-11-18(25-3)21(26-4)22(27-5)20(13)14-8-10-19(28-6)17(24)12-15(14)16/h8,10-12,16H,7,9H2,1-6H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.953 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -4.86737	SlogP: 3.72817	Reactive groups: 1

Topological Properties
Globularity: 0.254607	Sterimol/B1: 2.12565	Sterimol/B2: 3.84164	Sterimol/B3: 6.42386
Sterimol/B4: 7.76366	Sterimol/L: 15.9057

Surface and Volume Properties
Accessible surface: 628.28	Positive charged surface: 476.569	Negative charged surface: 151.711	Volume: 380.75
Hydrophobic surface: 530.572	Hydrophilic surface: 97.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02364680
NCID-ZINC01756106