MMsINC Database Search


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MMsINC code: MMs00132395

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H16N2O3S/c1-11-7-8-14(21-2)13(9-11)18-16(20)10-23-17-19-12-5-3-4-6-15(12)22-17/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3699 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -6.15876	SlogP: 3.87562	Reactive groups: 0

Topological Properties
Globularity: 0.0109282	Sterimol/B1: 2.03365	Sterimol/B2: 2.30504	Sterimol/B3: 3.19173
Sterimol/B4: 8.82739	Sterimol/L: 18.5207

Surface and Volume Properties
Accessible surface: 592.759	Positive charged surface: 368.997	Negative charged surface: 223.762	Volume: 302.125
Hydrophobic surface: 468.218	Hydrophilic surface: 124.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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.