MMsINC Database Search


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MMsINC code: MMs02107605

Type: Neutral
Formula: C₂₀H₁₇N₅O₃S

SMILES:

S(=O)(=O)(NNC(=O)c1ncn(c1)-c1nc(ccc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17N5O3S/c1-14-5-4-8-19(22-14)25-12-18(21-13-25)20(26)23-24-29(27,28)17-10-9-15-6-2-3-7-16(15)11-17/h2-13,24H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.86 kcal/mol

Physical Properties
Molecular Weight: 407.454 g/mol	logS: -5.27729	SlogP: 2.35222	Reactive groups: 0

Topological Properties
Globularity: 0.0251282	Sterimol/B1: 3.44584	Sterimol/B2: 3.53599	Sterimol/B3: 4.92212
Sterimol/B4: 6.52818	Sterimol/L: 18.913

Surface and Volume Properties
Accessible surface: 676.056	Positive charged surface: 349.737	Negative charged surface: 314.453	Volume: 361.375
Hydrophobic surface: 503.01	Hydrophilic surface: 173.046

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.