MMsINC Database Search


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MMsINC code: MMs00205720

Type: Neutral
Formula: C₂₀H₂₅N₅O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCC

InChI:

InChI=1/C20H25N5O3S/c1-5-11-25-16-17(23(3)20(28)24(4)18(16)27)22-19(25)29-12-15(26)21-14-9-7-13(6-2)8-10-14/h7-10H,5-6,11-12H2,1-4H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9342 kcal/mol

Physical Properties
Molecular Weight: 415.518 g/mol	logS: -5.82602	SlogP: 3.49447	Reactive groups: 0

Topological Properties
Globularity: 0.0163061	Sterimol/B1: 2.04529	Sterimol/B2: 2.82884	Sterimol/B3: 3.09313
Sterimol/B4: 10.5553	Sterimol/L: 21.5296

Surface and Volume Properties
Accessible surface: 708.753	Positive charged surface: 505.525	Negative charged surface: 203.228	Volume: 390.125
Hydrophobic surface: 513.152	Hydrophilic surface: 195.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.