MMsINC Database Search


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MMsINC code: MMs02009970

Type: Neutral
Formula: C₂₁H₂₄N₄O₂S

SMILES:

S(C(CC)C)c1nnc(n1-c1ccccc1)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H24N4O2S/c1-4-15(2)28-21-24-23-19(25(21)17-8-6-5-7-9-17)14-22-20(26)16-10-12-18(27-3)13-11-16/h5-13,15H,4,14H2,1-3H3,(H,22,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6412 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -5.97681	SlogP: 4.3629	Reactive groups: 0

Topological Properties
Globularity: 0.130827	Sterimol/B1: 2.44957	Sterimol/B2: 3.09124	Sterimol/B3: 6.29918
Sterimol/B4: 8.61206	Sterimol/L: 17.4859

Surface and Volume Properties
Accessible surface: 689.26	Positive charged surface: 433.895	Negative charged surface: 255.366	Volume: 383.625
Hydrophobic surface: 541.608	Hydrophilic surface: 147.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.