MMsINC Database Search


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MMsINC code: MMs00915568

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

S(C(C(=O)C)C)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C23H21N3O2S/c1-15(27)16(2)29-23-21-20(17-7-5-4-6-8-17)13-26(22(21)24-14-25-23)18-9-11-19(28-3)12-10-18/h4-14,16H,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.137 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -8.00791	SlogP: 5.1657	Reactive groups: 0

Topological Properties
Globularity: 0.0486333	Sterimol/B1: 2.30113	Sterimol/B2: 2.81553	Sterimol/B3: 4.53578
Sterimol/B4: 9.20288	Sterimol/L: 19.2225

Surface and Volume Properties
Accessible surface: 675.123	Positive charged surface: 432.492	Negative charged surface: 238.16	Volume: 386.875
Hydrophobic surface: 553.435	Hydrophilic surface: 121.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.