MMsINC Database Search


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MMsINC code: MMs00810339

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S1\C(=C/c2cc(OC(=O)c3ccc(cc3)C(C)(C)C)ccc2)\C(=O)NC1=N

InChI:

InChI=1/C21H20N2O3S/c1-21(2,3)15-9-7-14(8-10-15)19(25)26-16-6-4-5-13(11-16)12-17-18(24)23-20(22)27-17/h4-12H,1-3H3,(H2,22,23,24)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.247 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -7.42506	SlogP: 4.34197	Reactive groups: 0

Topological Properties
Globularity: 0.0506152	Sterimol/B1: 3.12544	Sterimol/B2: 4.43807	Sterimol/B3: 4.70537
Sterimol/B4: 7.75406	Sterimol/L: 17.9071

Surface and Volume Properties
Accessible surface: 650.517	Positive charged surface: 365.032	Negative charged surface: 285.485	Volume: 357.25
Hydrophobic surface: 399.21	Hydrophilic surface: 251.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.