MMsINC Database Search


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MMsINC code: MMs03345980

Type: Neutral
Formula: C₂₀H₂₁N₅O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(N(C)C)ccc2)cc1

InChI:

InChI=1/C20H21N5O3S/c1-14-11-12-21-20(22-14)24-29(27,28)18-9-7-16(8-10-18)23-19(26)15-5-4-6-17(13-15)25(2)3/h4-13H,1-3H3,(H,23,26)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8719 kcal/mol

Physical Properties
Molecular Weight: 411.486 g/mol	logS: -4.76211	SlogP: 2.90412	Reactive groups: 0

Topological Properties
Globularity: 0.045183	Sterimol/B1: 2.44881	Sterimol/B2: 2.91582	Sterimol/B3: 5.83208
Sterimol/B4: 7.95027	Sterimol/L: 20.2756

Surface and Volume Properties
Accessible surface: 679.511	Positive charged surface: 437.517	Negative charged surface: 241.994	Volume: 374.5
Hydrophobic surface: 535.404	Hydrophilic surface: 144.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.