MMsINC Database Search


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MMsINC code: MMs01134562

Type: Neutral
Formula: C₂₁H₃₁FN₄OS

SMILES:

s1nc(nc1N(C(C)C)CCC(=O)NCCCCCC)Cc1ccc(F)cc1

InChI:

InChI=1/C21H31FN4OS/c1-4-5-6-7-13-23-20(27)12-14-26(16(2)3)21-24-19(25-28-21)15-17-8-10-18(22)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1399 kcal/mol

Physical Properties
Molecular Weight: 406.57 g/mol	logS: -5.96378	SlogP: 4.56937	Reactive groups: 0

Topological Properties
Globularity: 0.0513208	Sterimol/B1: 3.55643	Sterimol/B2: 4.40018	Sterimol/B3: 4.805
Sterimol/B4: 8.06814	Sterimol/L: 21.4563

Surface and Volume Properties
Accessible surface: 754.694	Positive charged surface: 528.715	Negative charged surface: 225.979	Volume: 405.125
Hydrophobic surface: 612.051	Hydrophilic surface: 142.643

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: 0

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Ions/Tautomers related molecules: no related molecules available.