MMsINC Database Search


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MMsINC code: MMs01031983

Type: Neutral
Formula: C₁₇H₁₇NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCCC1)cccc3C

InChI:

InChI=1/C17H17NO2S/c1-11-5-4-6-13-15(11)16-12(10-20-13)9-14(21-16)17(19)18-7-2-3-8-18/h4-6,9H,2-3,7-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6517 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -4.82595	SlogP: 4.11832	Reactive groups: 0

Topological Properties
Globularity: 0.023354	Sterimol/B1: 2.34823	Sterimol/B2: 2.82625	Sterimol/B3: 2.92518
Sterimol/B4: 7.59209	Sterimol/L: 15.4542

Surface and Volume Properties
Accessible surface: 514.472	Positive charged surface: 339.574	Negative charged surface: 174.899	Volume: 281.5
Hydrophobic surface: 451.869	Hydrophilic surface: 62.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.