MMsINC Database Search


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MMsINC code: MMs00856049

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

s1cc(c2c1ncnc2Nc1cc2OCCOc2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H17N3O2S/c1-13-2-4-14(5-3-13)16-11-27-21-19(16)20(22-12-23-21)24-15-6-7-17-18(10-15)26-9-8-25-17/h2-7,10-12H,8-9H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.265 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -7.63415	SlogP: 5.18152	Reactive groups: 0

Topological Properties
Globularity: 0.0685273	Sterimol/B1: 2.07613	Sterimol/B2: 3.17517	Sterimol/B3: 3.57655
Sterimol/B4: 11.23	Sterimol/L: 15.3486

Surface and Volume Properties
Accessible surface: 599.143	Positive charged surface: 373.47	Negative charged surface: 221.427	Volume: 342.375
Hydrophobic surface: 510.837	Hydrophilic surface: 88.306

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.