MMsINC Database Search


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MMsINC code: MMs00215162

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1

InChI:

InChI=1/C20H23N3O2S/c1-16-6-11-20-21-19(15-22(20)14-16)17-7-9-18(10-8-17)26(24,25)23-12-4-2-3-5-13-23/h6-11,14-15H,2-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9647 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -3.89733	SlogP: 4.0024	Reactive groups: 0

Topological Properties
Globularity: 0.0323296	Sterimol/B1: 2.91146	Sterimol/B2: 3.21334	Sterimol/B3: 4.63198
Sterimol/B4: 5.28289	Sterimol/L: 19.972

Surface and Volume Properties
Accessible surface: 617.428	Positive charged surface: 371.588	Negative charged surface: 245.84	Volume: 349.625
Hydrophobic surface: 542.245	Hydrophilic surface: 75.183

Pharmacophoric Properties
Hydrogen bond donors: 0	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.