MMsINC Database Search


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MMsINC code: MMs00071202

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

S1CCC(NC(=O)c2c(noc2C)-c2ccccc2)C1=O

InChI:

InChI=1/C15H14N2O3S/c1-9-12(14(18)16-11-7-8-21-15(11)19)13(17-20-9)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9845 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -4.61573	SlogP: 2.41192	Reactive groups: 0

Topological Properties
Globularity: 0.0603525	Sterimol/B1: 2.50057	Sterimol/B2: 2.9117	Sterimol/B3: 3.74587
Sterimol/B4: 8.9432	Sterimol/L: 14.2458

Surface and Volume Properties
Accessible surface: 506.049	Positive charged surface: 251.902	Negative charged surface: 254.147	Volume: 271.5
Hydrophobic surface: 360.23	Hydrophilic surface: 145.819

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.