MMsINC Database Search


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MMsINC code: MMs03409747

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(c1ccc(cc1)CCC)c1ccc(N)cc1

InChI:

InChI=1/C15H17NO2S/c1-2-3-12-4-8-14(9-5-12)19(17,18)15-10-6-13(16)7-11-15/h4-11H,2-3,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0246 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -4.57467	SlogP: 3.05407	Reactive groups: 0

Topological Properties
Globularity: 0.0963076	Sterimol/B1: 3.01236	Sterimol/B2: 3.62501	Sterimol/B3: 3.64917
Sterimol/B4: 5.39843	Sterimol/L: 16.3478

Surface and Volume Properties
Accessible surface: 508.48	Positive charged surface: 291.608	Negative charged surface: 216.872	Volume: 263.5
Hydrophobic surface: 367.869	Hydrophilic surface: 140.611

Pharmacophoric Properties
Hydrogen bond donors: 1	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.