MMsINC Database Search


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MMsINC code: MMs01397704

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

s1c2CCC(Cc2cc1C(=O)Nc1cc2OCOc2cc1)C

InChI:

InChI=1/C17H17NO3S/c1-10-2-5-15-11(6-10)7-16(22-15)17(19)18-12-3-4-13-14(8-12)21-9-20-13/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7355 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -4.72067	SlogP: 3.85384	Reactive groups: 0

Topological Properties
Globularity: 0.0231412	Sterimol/B1: 2.47589	Sterimol/B2: 2.52992	Sterimol/B3: 3.53424
Sterimol/B4: 5.26524	Sterimol/L: 18.1932

Surface and Volume Properties
Accessible surface: 548.906	Positive charged surface: 356.654	Negative charged surface: 192.252	Volume: 291
Hydrophobic surface: 431.93	Hydrophilic surface: 116.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.