MMsINC Database Search


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MMsINC code: MMs01025826

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

S(C)c1ccc(cc1)CCNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C21H20N4O2S/c1-28-16-8-6-15(7-9-16)10-12-22-19(26)14-25-20-17(4-2-11-23-20)24-13-3-5-18(24)21(25)27/h2-9,11,13H,10,12,14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8941 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -3.99385	SlogP: 2.91327	Reactive groups: 0

Topological Properties
Globularity: 0.0700676	Sterimol/B1: 2.2642	Sterimol/B2: 4.41594	Sterimol/B3: 5.68588
Sterimol/B4: 6.2856	Sterimol/L: 19.6215

Surface and Volume Properties
Accessible surface: 669.21	Positive charged surface: 382.842	Negative charged surface: 286.368	Volume: 368.75
Hydrophobic surface: 511.591	Hydrophilic surface: 157.619

Pharmacophoric Properties
Hydrogen bond donors: 1	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.