MMsINC Database Search


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MMsINC code: MMs02097534

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

s1c2ncccc2c(OCc2ccccc2)c1C(OC)=O

InChI:

InChI=1/C16H13NO3S/c1-19-16(18)14-13(12-8-5-9-17-15(12)21-14)20-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9036 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.7446	SlogP: 3.9283	Reactive groups: 0

Topological Properties
Globularity: 0.0247821	Sterimol/B1: 2.42684	Sterimol/B2: 2.44248	Sterimol/B3: 2.9532
Sterimol/B4: 10.4016	Sterimol/L: 14.335

Surface and Volume Properties
Accessible surface: 518.193	Positive charged surface: 311.652	Negative charged surface: 202.045	Volume: 274.875
Hydrophobic surface: 458.192	Hydrophilic surface: 60.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.