MMsINC Database Search


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MMsINC code: MMs00899982

Type: Neutral
Formula: C₁₈H₂₄N₄O₃S

SMILES:

S(CC(=O)NCCCC)C1=Nc2c(cccc2)C(=O)N1CCNC(=O)C

InChI:

InChI=1/C18H24N4O3S/c1-3-4-9-20-16(24)12-26-18-21-15-8-6-5-7-14(15)17(25)22(18)11-10-19-13(2)23/h5-8H,3-4,9-12H2,1-2H3,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4819 kcal/mol

Physical Properties
Molecular Weight: 376.481 g/mol	logS: -4.53	SlogP: 1.9155	Reactive groups: 0

Topological Properties
Globularity: 0.0265682	Sterimol/B1: 3.4228	Sterimol/B2: 3.45772	Sterimol/B3: 7.40491
Sterimol/B4: 7.86907	Sterimol/L: 17.7521

Surface and Volume Properties
Accessible surface: 690.521	Positive charged surface: 465.23	Negative charged surface: 225.291	Volume: 356.5
Hydrophobic surface: 497.577	Hydrophilic surface: 192.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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.