MMsINC Database Search


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MMsINC code: MMs01601322

Type: Neutral
Formula: C₂₁H₂₄N₄O₃S

SMILES:

S(CC(=O)N1CCNC1=O)C1=Nc2c(cccc2)C(=O)N1CCC=1CCCCC=1

InChI:

InChI=1/C21H24N4O3S/c26-18(24-13-11-22-20(24)28)14-29-21-23-17-9-5-4-8-16(17)19(27)25(21)12-10-15-6-2-1-3-7-15/h4-6,8-9H,1-3,7,10-14H2,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1274 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -5.5446	SlogP: 3.3054	Reactive groups: 0

Topological Properties
Globularity: 0.0258194	Sterimol/B1: 2.55291	Sterimol/B2: 2.78097	Sterimol/B3: 3.07113
Sterimol/B4: 11.7174	Sterimol/L: 16.964

Surface and Volume Properties
Accessible surface: 677.038	Positive charged surface: 473.348	Negative charged surface: 203.69	Volume: 381.25
Hydrophobic surface: 516.011	Hydrophilic surface: 161.027

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.