MMsINC Database Search


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MMsINC code: MMs00610441

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1)C)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C18H18N2O3S/c1-10-15(17(21)23-3)16(20-18(24)19-10)13-8-9-14(22-2)12-7-5-4-6-11(12)13/h4-9,16H,1-3H3,(H2,19,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.463 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.66246	SlogP: 2.9097	Reactive groups: 0

Topological Properties
Globularity: 0.266727	Sterimol/B1: 4.11605	Sterimol/B2: 4.25826	Sterimol/B3: 5.6401
Sterimol/B4: 6.73599	Sterimol/L: 13.0479

Surface and Volume Properties
Accessible surface: 567.296	Positive charged surface: 355.557	Negative charged surface: 203.368	Volume: 315.75
Hydrophobic surface: 430.302	Hydrophilic surface: 136.994

Pharmacophoric Properties
Hydrogen bond donors: 2	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.